-
Acceleration of Environmental Electrostatic Potential Using Cholesky Decomposition with Adaptive Metric (CDAM) for Fragment Molecular Orbital-based Molecular Dynamics (FMO-MD) Simulation
査読有り
Tatsuya NAKANO, Yoshio OKIYAMA, Katsunori SEGAWA, Yoshiro SAITO, Yuji MOCHIZUKI, Yuto KOMEIJI
Journal of Computer Chemistry, Japan -International Edition10
(
2023-0038
)
1
-
8
2024年10月
-
Geometry Optimization using the Frozen Domain and Partial Dimer Approach with the Fragment Molecular Orbital Method: Implementation, Benchmark, and Application for Ligand-Binding Site of Proteins
Koji Okuwaki, Naoki Watanabe, Koichiro Kato, Chiduru Watanabe, Naofumi Nakayama, Akifumi Kato, Yuji Mochizuki, Tatsuya Nakano, Teruki Honma, Kaori Fukuzawa
2024年7月24日
-
DPD simulation to reproduce lipid membrane microdomains based on fragment molecular orbital calculations
査読有り
Hideo Doi, Yushi Osada, Yusuke Tachino, Koji Okuwaki, Melvin Wei Shern Goh, Ryugo Tero, Yuji Mochizuki
Applied Physics Express17
055001
2024年5月
-
Size-consistency and orbital-invariance issues revealed by VQE-UCCSD calculations with the FMO scheme
査読有り
国際誌
Kenji Sugisaki, Tatsuya Nakano, Yuji Mochizuki
J. Comp. Chem.45
2204
-
2213
2024年5月
-
Prediction of Binding Pose and Affinity of Nelfinavir, a SARS-CoV-2 Main Protease Repositioned Drug, by Combining Docking, Molecular Dynamics, and Fragment Molecular Orbital Calculations
査読有り
国際誌
Yuma Handa, Koji Okuwaki, Yusuke Kawashima, Ryo Hatada, Yuji Mochizuki, Yuto Komeiji, Shigenori Tanaka, Takayuki Furuishi, Etsuo Yonemochi, Teruki Honma, Kaori Fukuzawa
The Journal of Physical Chemistry B128
(
10
)
2249
-
2265
2024年3月4日
-
Towards tailoring hydrophobic interaction with uranyl(VI) oxygen for C-H activation
査読有り
国際誌
Satoru Tsushima, Jérôme Kretzschmar, Hideo Doi, Koji Okuwaki, Masashi Kaneko, Yuji Mochizuki, Koichiro Takao
Chem. Comm.60
4769
-
4772
2024年3月
-
Enhancement of energy decomposition analysis in fragment molecular orbital calculations
査読有り
国際誌
Sota Matsuoka, Kota Sakakura, Yoshinobu Akinaga, Kazuki Akisawa, Koji Okuwaki, Hideo Doi, Yuji Mochizuki
J. Comp. Chem.45
898
-
902
2024年3月
-
Development of reverse mapping system bridging dissipative particle dynamics and fragment molecular orbital calculation
査読有り
Koji Okuwaki, Hideo Doi, Taku Ozawa, Yuji Mochizuki
Japanese Journal of Applied Physics62
(
11
)
110902
2023年10月23日
-
Bayesian phase difference estimation algorithm for direct calculation of fine structure splitting: accelerated simulation of relativistic and quantum many-body effects
査読有り
Kenji Sugisaki, Srinivasa Prasannaa, Satoshi Ohshima, Takahiro Katagiri, Yuji Mochizuki, Bijaya Kumar Sahoo, Bhanu Pratap Das
Electronic Structure5
(
3
)
035006
2023年9月12日
-
Dissipative particle dynamics simulation for peptoid nanosheet with non-empirical parameter set
査読有り
Yusuke Tachino, Koji Okuwaki, Hideo Doi, Kazuki Akisawa, Yuji Mochizuki
Japanese Journal of Applied Physics62
(
9
)
090902
2023年8月23日
-
Machine learning to improve efficiency of non-empirical interaction parameter for dissipative particle dynamics (DPD) simulation
査読有り
Hideo Doi, Sota Matsuoka, Koji Okuwaki, Ryo Hatada, Soujiro Minami, Ryosuke Suhara, Yuji Mochizuki
Japanese Journal of Applied Physics62
(
7
)
070901
2023年7月7日
-
Bifurcated Hydrogen Bonds in a Peptide Crystal Unveiled by X-ray Diffraction and Polarized Raman Spectroscopy
査読有り
Kazunori Motai, Nao Koishihara, Takuma Narimatsu, Hiroyoshi Ohtsu, Masaki Kawano, Yuki Wada, Kazuki Akisawa, Koji Okuwaki, Takehiko Mori, Ji-Seon Kim, Yuji Mochizuki, Yuhei Hayamizu
Crystal Growth & Design23
(
6
)
4556
-
4561
2023年5月10日
-
Practical Computational Chemistry Course for a Comprehensive Understanding of Organic, Inorganic, and Physical Chemistry: From Molecular Interactions to Chemical Reactions
査読有り
国際誌
Nahoko Kuroki, Yuji Mochizuki, Hirotoshi Mori
J. Chem. Educ.100
(
2
)
647
-
654
2023年1月4日
-
Lattice Folding Simulation of Peptide by Quantum Computation
査読有り
Rui SAITO, Koji OKUWAKI, Yuji MOCHIZUKI, Ryutaro NAGAI, Takumi KATO, Kenji SUGISAKI, Yuichiro MINATO
Journal of Computer Chemistry, Japan -International Edition9
(
2022
)
2036
2023年
-
Variational quantum eigensolver simulations with the multireference unitary coupled cluster ansatz: a case study of the C2v quasi-reaction pathway of beryllium insertion into a H2 molecule
査読有り
国際誌
Kenji Sugisaki, Takumi Kato, Yuichiro Minato, Koji Okuwaki, Yuji Mochizuki
Phys. Chem. Chem. Phys.24
8439
-
8452
2022年3月15日
-
Collective residue interactions in trimer complexes of SARS-CoV-2 spike proteins analyzed by fragment molecular orbital method
査読有り
Koji Okuwaki, Kazuki Akisawa, Ryo Hatada, Yuji Mochizuki, Kaori Fukuzawa, Yuto Komeiji, Shigenori Tanaka
Applied Physics Express15
017001
2021年12月24日
-
Interaction Analysis on the SARS-CoV-2 Spike Protein Receptor Binding Domain Using Visualization of the Interfacial Electrostatic Complementarity
査読有り
Takeshi Ishikawa, Hiroki Ozono, Kazuki Akisawa, Ryo Hatada, Koji Okuwaki, Yuji Mochizuki
J. Phys. Chem. Lett.12
11267
-
11272
2021年11月12日
-
Fragment Molecular Orbital Based Interaction Analyses on Complexes Between SARS-CoV-2 RBD Variants and ACE2
査読有り
Kazuki Akisawa, Ryo Hatada, Koji Okuwaki, Shun Kitahara, Yusuke Tachino, Yuji Mochizuki, Yuto Komeiji, Shigenori Tanaka
Jpn. J. Appl. Phys.60
(
9
)
090901
2021年8月13日
-
Dynamical Cooperativity of Ligand-Residue Interactions Evaluated with the Fragment Molecular Orbital Method
査読有り
Shigenori Tanaka, Shusuke Tokutomi, Ryo Hatada,, Koji Okuwaki, Kazuki Akisawa, Kaori Fukuzawa, Yuto Komeiji, Yoshio Okiyama, Yuji Mochizuki
J. Phys. Chem. B125
(
24
)
6501
-
6512
2021年6月14日
-
Density-Matrix Based Scheme of Basis Selection for Linear Combination of Fragment Molecular Orbitals
査読有り
国際誌
Yoshio Okiyama, Yuji Mochizuki, Masanori Yamanaka, Shigenori Tanaka
J. Phys. Soc. Jpn.90
(
6
)
064301
-
064301
2021年5月
-
分子動力学計算とFMO計算を用いたSARS-CoV-2メインプロテアーゼと既存薬との結合性予測
半田 佑磨, 川嶋 裕介, 畑田 崚, 奥脇 弘次, 望月 祐志, 古明地 勇人, 田中 成典, 本間 光貴, 古石 誉之, 福澤 薫, 米持 悦生
日本薬学会年会要旨集141年会
27V04
-
am12S
2021年3月
-
Interaction analyses of SARS-CoV-2 spike protein based on fragment molecular orbital calculations
査読有り
国際誌
Kazuki Akisawa, Ryo Hatada, Koji Okuwaki, Yuji Mochizuki, Kaori Fukuzawa, Yuto Komeiji, Shigenori Tanaka
RSC Advances11
(
6
)
3272
-
3279
2021年1月14日
-
Statistical interaction analyses between SARS-CoV-2 main protease and inhibitor N3 by combining molecular dynamics simulation and fragment molecular orbital calculation
査読有り
Ryo Hatada, Koji Okuwaki, Kazuki Akisawa, Yuji Mochizuki, Yuma Handa, Kaori Fukuzawa, Yuto Komeiji, Yoshio Okiyama, Shigenori Tanaka
Applied Physics Express14
027003
2021年1月
-
Extension to Multiscale Simulations
招待有り
Koji Okuwaki, Taku Ozawa, Yuji Mochizuki
Recent Advances of the Fragment Molecular Orbital Method
529
-
546
2021年1月
-
Modeling of Solid and Surface
Koichiro Kato, Aya Hashimoto, Eiichi Tamiya, Kaori Fukuzawa, Yuichiro Ishikawa, Yuji Mochizuki
Recent Advances of the Fragment Molecular Orbital Method
407
-
424
2021年1月
-
The ABINIT-MP Program
招待有り
Yuji Mochizuki, Tatsuya Nakano, Kota Sakakura, Yoshio Okiyama, Hiromasa Watanabe, Koichiro Kato, Yoshinobu Akinaga, Shinya Sato, Jun-inchi Yamamoto, Katsumi Yamashita, Tadashi Murase, Takeshi Ishikawa, Yuto Komeiji, Yuji Kato, Naoki Watanabe, Takashi Tsukamoto, Hirotoshi Mori, Koji Okuwaki, Shigenori Tanaka, Akifumi Kato, Chiduru Watanabe, Kaori Fukuzawa
Recent Advances of the Fragment Molecular Orbital Method
53
-
67
2021年1月
-
Acceleration of Environmental Electrostatic Potential Using Cholesky Decomposition with Adaptive Metric (CDAM) for Fragment Molecular Orbital (FMO) Method
査読有り
Yoshio Okiyama, Tatsuya Nakano, Chiduru Watanabe, Kaori Fukuzawa, Yuto Komeiji, Katsunori Segawa, Yuji Mochizuki
Bull. Chem. Soc. Jpn.94
(
1
)
91
-
96
2021年1月
-
Fragment Molecular Orbital Based Interaction Analyses on COVID-19 Main Protease - Inhibitor N3 Complex (PDB ID: 6LU7).
査読有り
国際誌
Ryo Hatada, Koji Okuwaki, Yuji Mochizuki, Yuma Handa, Kaori Fukuzawa, Yuto Komeiji, Yoshio Okiyama, Shigenori Tanaka
Journal of chemical information and modeling60
(
7
)
3593
-
3602
2020年6月25日
-
Self-Degradable Lipid-Like Materials Based on "Hydrolysis accelerated by the intra-Particle Enrichment of Reactant (HyPER)" for Messenger RNA Delivery
査読有り
Hiroki Tanaka, Tatsunari Takahashi, Manami Konishi, Nae Takata, Masaki Gomi, Daiki Shirane, Ryo Miyama, Shinya Hagiwara, Yuki Yamasaki, Yu Sakurai, Keisuke Ueda, Kenjirou Higashi, Kunikazu Moribe, Eiji Shinsho, Ruka Nishida, Kaori Fukuzawa, Etsuo Yonemochi, Koji Okuwaki, Yuji Mochizuki, Yuta Nakai, Kota Tange, Hiroki Yoshioka, Shinya Tamagawa, Hidetaka Akita
ADVANCED FUNCTIONAL MATERIALS30
(
34
)
1910575-1
-
1910575-17
2020年6月
-
小角X線散乱と分子シミュレーションを融合したDOPC/Cholesterol二重膜の物性解析
新庄 永治, 西田 瑠花, 奥脇 弘次, 望月 祐志, 古石 誉之, 福澤 薫, 米持 悦生
日本薬学会年会要旨集140年会
27Y
-
pm04S
2020年3月
-
Fragmentation at sp2 carbon in fragment molecular orbital (FMO) method
査読有り
Yoshinobu Akinaga, Kouichiro Kato, Tatsuya Nakano, Kaori Fukuzawa, Yuji Mochizuki
J. Comp. Chem.41
1416
-
1420
2020年3月
-
Ab initio fragment molecular orbital-based molecular dynamics (FMO-MD) simulations of (NH3)32 cluster: effects of electron correlation
査読有り
Moeko Ninomiya, Hideo Doi, Yoshiteru Matsumoto, Yuji Mochizuki, Yuto Komeiji
Bulletin of the Chemical Society of Japan93
(
4
)
553
-
560
2020年2月
-
Interaction Analyses between Calcite/Apatite and Peptides by Fragment Molecular Orbital Method
査読有り
Ryo HATADA, Kouichiro KATO, Koji OKUWAKI, Kaori FUKUZAWA, Yuji MOCHIZUKI
Journal of Computer Chemistry, Japan19
(
1
)
1
-
7
2020年
-
Stabilization Mechanism for a Nonfibrillar Amyloid β Oligomer Based on Formation of a Hydrophobic Core Determined by Dissipative Particle Dynamics
査読有り
Ryoko Kawai, Shuntaro Chiba, Koji Okuwaki, Ryo Kanada, Hideo Doi, Masahiro Ono, Yuji Mochizuki, Yasushi Okuno
ACS Chemical Neuroscience20
(
11
)
385
-
394
2020年1月
-
Folding simulation of small proteins by dissipative particle dynamics (DPD) with non-empirical interaction parameters based on fragment molecular orbital calculations
査読有り
Koji Okuwaki, Hideo Doi, Kaori Fukuzawa, Yuji Mochizuki
Applied Physics Express13
017002
2020年1月
-
Interaction between calcite and adsorptive peptide analyzed by fragment molecular orbital method
査読有り
Koichiro Kato, Kaori Fukuzawa, Yuji Mochizuki
Japanese Journal of Applied Physics58
(
12
)
120906
-
120906
2019年12月1日
-
Reduction of Orbital Space for Molecular Orbital Calculations with Quantum Computation Simulator for Educations
Yuji Mochizuki Koji Okuwaki Takumi Kato Yuichiro Minato
ChemRxiv
2019年9月
-
Cm3+/Eu3+ induced structural, mechanistic and functional implications for calmodulin
査読有り
Björn Drobot, Moritz Schmidt, Yuji Mochizuki, Takaya Abe, Koji Okuwaki, Florian Brulfert, Sven Falke, Sergey A. Samsonov, Yuto Komeiji, Christian Betzel, Thorsten Stumpf, Johannes Raff, Satoru Tsushima
Phys. Chem. Chem. Phys.21
(
38
)
21213
-
21222
2019年8月
-
物性測定とFMO-DPD法による脂質微粒子の構造解析
査読有り
新庄 永治, 奥脇 弘次, 土居 英男, 望月 祐志, 古石 誉之, 福澤 薫, 米持 悦生
日本DDS学会学術集会プログラム予稿集35回
135
-
135
2019年6月
-
小角X線散乱測定とFMO-DPDシミュレーションによる脂質/Cholesterol混合二重膜における物性の解析
査読有り
新庄 永治, 奥脇 弘次, 土居 英男, 望月 祐志, 古石 誉之, 福澤 薫, 米持 悦生
日本薬学会年会要旨集139年会
(
4
)
80
-
80
2019年3月
-
Fragment Molecular Orbital Calculations with Implicit Solvent Based on the Poisson–Boltzmann Equation: II. Protein and Its Ligand-Binding System Studies
査読有り
Yoshio Okiyama, Chiduru Watanabe, Kaori Fukuzawa, Yuji Mochizuki, Tatsuya Nakano, Shigenori Tanaka
The Journal of Physical Chemistry B123
(
5
)
957
-
973
2019年2月7日
-
Destabilization of DNA through interstrand crosslinking by UO22+
査読有り
Andr{\'{e } } Rossberg, Takaya Abe, Koji Okuwaki, Astrid Barkleit, Kaori Fukuzawa, Tatsuya Nakano, Yuji Mochizuki, Satoru Tsushima
Chemical Communications55
(
14
)
2015
-
2018
2019年2月
-
X線小角散乱と散逸粒子動力学法を用いた脂質膜およびベシクル形成メカニズムの解明
査読有り
新庄永治, 奥脇弘次, 土居英男, 望月祐志, 古石誉之, 福澤薫, 米持悦生
J. Comp. Chem. Jpn.17
(
4
)
172
-
179
2019年1月
-
Bond detached atom (BDA)を共有しているフラグメント間の相互作用エネルギーの補正に関する試みII:ラジカル開裂補正
査読有り
中野 達也, 望月 祐志, 福澤 薫, 沖山 佳生, 渡邉 千鶴
Journal of Computer Aided Chemistry20
(
0
)
1
-
6
2019年
-
Development of an Analysis Toolkit, AnalysisFMO, to Visualize Interaction Energies Generated by Fragment Molecular Orbital Calculations
査読有り
Takaki Tokiwa, Shogo Nakano, Yuta Yamamoto, Takeshi Ishikawa, Sohei Ito, Vladimir Sladek, Kaori Fukuzawa, Yuji Mochizuki, Hiroaki Tokiwa, Fuminori Misaizu, Yasuteru Shigeta
Journal of Chemical Information and Modeling59
(
1
)
25
-
30
2019年1月
-
FMOプログラムABINIT-MPのOakForest-PACS上での多層並列化と性能評価
招待有り
査読有り
渡邊啓正, 佐藤伸哉, 坂倉耕太, 齊藤天菜, 望月祐志
J. Comp. Chem. Jpn.17
147
-
149
2018年11月
-
Interaction between a Single-Stranded DNA and a Binding Protein Viewed by the Fragment Molecular Orbital Method
査読有り
Yuto Komeiji, Yoshio Okiyama, Yuji Mochizuki, Kaori Fukuzawa
Bulletin of the Chemical Society of Japan91
(
11
)
1596
-
1605
2018年11月
-
<b>Accuracy of Dimer-ES Approximation on Fragment Molecular Orbital (FMO) Method</b><b> </b>
査読有り
Tatsuya Nakano, Kaori Fukuzawa, Yoshio Okiyama, Chiduru Watanabe, Yuto Komeiji, Yuji Mochizuki
Chem-Bio Informatics Journal18
(
0
)
119
-
122
2018年10月5日
-
Theoretical Analyses on Water Cluster Structures in Polymer Electrolyte Membrane by Using Dissipative Particle Dynamics Simulations with Fragment Molecular Orbital Based Effective Parameters
査読有り
Okuwaki Koji, Mochizuki Yuji, Doi Hideo, Kawada Shutaro, Ozawa Taku, Yasuoka Kenji
RSC Advances8
(
60
)
34582
-
34595
2018年10月
-
RI-MP3 calculations of biomolecules based on the fragment molecular orbital method
査読有り
Journal of Computer Chemistry39
1970
-
1978
2018年9月
-
AIを活用した流体解析シミュレーション技術の開発
小杉範仁, 近藤修司, 秋永宜伸, 望月祐志
機械設計62
42
-
46
2018年7月
-
A portable code for dissipative particle dynamics (DPD) simulations with additional specific interactions
査読有り
Okuwaki Koji, Naito Takamitsu, Saitou Sona, Mochizuki Yuji, other
Chem-Bio Informatics Journal
2018年6月
-
Fragment Molecular Orbital Calculations with Implicit Solvent Based on the Poisson–Boltzmann Equation: Implementation and DNA Study
査読有り
Yoshio Okiyama, Tatsuya Nakano, Chiduru Watanabe, Kaori Fukuzawa, Yuji Mochizuki, Shigenori Tanaka
The Journal of Physical Chemistry B122
(
16
)
4457
-
4471
2018年4月26日
-
Development of the Fragment Molecular Orbital Method for Calculating Nonlocal Excitations in Large Molecular Systems
査読有り
Takatoshi Fujita, Yuji Mochizuki
Journal of Physical Chemistry A122
(
15
)
3886
-
3898
2018年4月19日
-
Development and Performance Evaluation of a Simulation Code for Dissipative Particle Dynamics (DPD) CAMUS
査読有り
Doi Hideo, Saitou Sona, Okuwaki Koji, Naito Takamitsu, Mochizuki Yuji
Journal of Computer Chemistry, Japan16
(
5
)
126
2018年2月
-
An automated framework to evaluate effective interactionparameters for dissipative particle dynamics simulations basedon the fragment molecular orbital (FMO) method
査読有り
Okuwaki Koji, Doi Hideo, Mochizuki Yuji
Journal of Computer Chemistry, Japan17
(
2
)
102
2018年2月
-
Fragment Molecular Orbital Based Parametrization Procedure for Mesoscopic Structure Prediction of Polymeric Materials
査読有り
Koji Okuwaki, Yuji Mochizuki, Hideo Doi, Taku Ozawa
Journal of Physical Chemistry B122
(
1
)
338
-
347
2018年1月11日
-
FMO計算-粗視化シミュレーション連携手法の開発と応用
査読有り
奥脇弘次, 土居英男, 望月祐志, 小沢拓, 泰岡顕治, 福澤薫
J. Comp. Chem. Jpn.17
144
-
146
2018年
-
大学初年度向け化学教育のためのScratchプログラムの開発
査読有り
満野仁美, 中川知樹, 土居英男, 望月祐志
J. Comp. Chem. Jpn.17
111
-
112
2018年
-
フラグメント分子軌道(FMO)法を用いた散逸粒子動力学シミュレーションのための有効相互作用パラメータ算出の自動化フレームワーク
査読有り
奥脇弘次, 土居英男, 望月祐志
J. Comp. Chem. Jpn.17
102
-
109
2018年
-
Application of tensorflow to recognition of visualized results of fragment molecular orbital (FMO) calculations
査読有り
Sona Saitou, Jun Iijima, Mayu Fujimoto, Yuji Mochizuki, Koji Okuwaki, Hideo Doi, Yuto Komeiji
Chem-Bio Informatics Journal18
58
-
69
2018年1月1日
-
Development and Application of FMO Calculation − DPD Simulation Conbination Scheme
査読有り
Okuwaki Koji, Doi Hideo, Mochizuki Yuji, Ozawa Taku, Yasuoka Kenji, Fukuzawa Kaori
Journal of Computer Chemistry, Japan17
(
3
)
144
2018年
-
Formation Mechanism of Lipid Membrane and Vesicle Using Small Angle X-ray Scattering and Dissipative Particle Dynamics (DPD) Method
査読有り
Eiji Shinsho, Koji Okuwaki, Hideo Doi, Yuji Mochizuki, Takayuki Furuishi, Kaori Fukuzawa, Etsuo Yonemochi
JOURNAL OF COMPUTER CHEMISTRY-JAPAN17
(
4
)
172
-
179
2018年
-
Dissipative particle dynamics (DPD) simulations with fragment molecular orbital (FMO) based effective parameters for 1-Palmitoyl-2-oleoyl phosphatidyl choline (POPC) membrane
査読有り
Hideo Doi, Koji Okuwaki, Yuji Mochizuki, Taku Ozawa, Kenji Yasuoka
CHEMICAL PHYSICS LETTERS684
427
-
432
2017年9月
-
Theoretical Calculations on Cation-capturing ofMacrocyclic Peptoid with Phenyl Rings in Main Chain
査読有り
Kawada Shutaro, Hakamata Mayu, Mochizuki Yuji
Journal of Computer Chemistry, Japan16
(
3
)
77
2017年8月
-
A New Treatment for Water near the Interface between Lipid Membrane and Silica in Dissipative Particle Dynamics Simulation
査読有り
Doi Hideo, Okuwaki Koji, Mochizuki Yuji, Ozawa Taku
Journal of Computer Chemistry, Japan16
(
1
)
28
2017年4月
-
Fragment molecular orbital (FMO) calculations on DNA by a scaled third-order Møller-Plesset perturbation (MP2. 5) scheme
査読有り
Yamada Haruka, Mochizuki Yuji, Fukuzawa Kaori, Okiyama Yoshio, Komeiji Yuto
Computational and Theoretical Chemistry1101
46
-
54
2017年2月
-
FMOプログラムABINIT-MPの開発状況と機械学習との連携
査読有り
望月祐志, 坂倉耕太, 秋永宜伸, 加藤幸一郎, 渡邊啓正, 沖山佳生, 中野達也, 古明地勇人, 奥沢明, 福澤薫, 田中成典
J. Comp. Chem. Jpn.16
(
5
)
119
-
122
2017年
-
Bond detached atom (BDA)を共有しているフラグメント間の相互作用エネルギーの補正に関する試み
査読有り
中野達也, 望月祐志, 福澤薫, 沖山佳生, 渡邉千鶴
J. Comp. Aided Chem18
(
0
)
143
-
148
2017年
-
ベンゼンを基本骨格に持つ正イオン内包ペプトイドの理論的計算
査読有り
川田修太郎, 袴田真由, 望月祐志
J. Comp. Chem. Jpn.16
77
-
79
2017年
-
フラグメント分子軌道(FMO)計算の結果の自動解析の試み
望月祐志, 奥沢明
計算工学22
3539
-
3542
2017年
-
散逸粒子動力学におけるシリカ-脂質膜界面付近の水の取扱い
査読有り
土居英男, 奥脇弘次, 望月祐志, 小沢拓
J. Comp. Chem. Jpn.16
28
-
31
2017年
-
Explicit solvation of a single-stranded DNA, a binding protein, and their complex: a suitable protocol for fragment molecular orbital calculation
査読有り
Yuto Komeij, Yoshio Okiyama, Yuji Mochizuki, Kaori Fukuzawa
Chem-Bio Informatics Journal17
(
0
)
72
-
84
2017年
-
Performance Evaluations of Parallelized DFT Calculations with SMASH on Intel Xeon Phi Processor
査読有り
15
(
4
)
92
-
96
2016年11月
-
Evaluations of Molecular Structure and Aromaticity of C5Ch5 and C6Ch6 (Ch=S, Se, Te)
査読有り
川田 修太郎, 望月 祐志, 中野 克洋
Journal of Computer Chemistry, Japan15
(
4
)
87
-
91
2016年11月
-
Practical Usages Of 3D-printer for Scientific Education of Chemistry and Biology
査読有り
2016年10月
-
Fragment Molecular Orbital (FMO) Calculations of Peptoids
査読有り
川田 修太郎, 坂口 正貴, 米倉 伊吹, 奥脇 弘次, 望月 祐志, 福澤 薫
Journal of Computer Chemistry, Japan15
(
3
)
51
-
52
2016年10月
-
Hydration of ligands of influenza virus neuraminidase studied by the fragment molecular orbital method
査読有り
Kana Tokuda, Chiduru Watanabe, Yoshio Okiyama, Yuji Mochizuki, Kaori Fukuzawa, Yuto Komeiji
Journal of Molecular Graphics and Modelling69
144
-
153
2016年9月
-
Intel Xeon Phi上でのSMASHによる並列化DFT計算の性能評価
査読有り
齊藤天菜, 望月祐志, 山崎大, 石村和也
J. Comp. Chem. Jpn.15
(
4
)
92
-
96
2016年
-
C5Ch5およびC6Ch6 (Ch=S, Se, Te)の分子構造と芳香族性の評価
査読有り
川田修太郎, 望月祐志, 中野克洋
J. Comp. Chem. Jpn.15
(
4
)
87
-
91
2016年
-
化学・生命科学系の理学教育における3Dプリンタの活用事例
査読有り
望月祐志, 中村昇太, 山中正浩, 山田康之, 工藤光子, 常盤広明, 川上勝, 北本俊二
J. Comp. Chem. Jpn.15
65
-
67
2016年
-
ペプトイド類のフラグメント分子軌道計算
査読有り
川田修太郎, 坂口正貴, 米倉伊吹, 奥脇弘次, 望月祐志, 福澤薫
J. Comp. Chem. Jpn.15
(
3
)
51
-
52
2016年
-
Effects of Water Molecules and Configurations of Neighboring Amino Acid Residues Surrounding DsRed Chromophore on Its Excitation Energy
査読有り
坂口正貴, 望月祐志, 望月祐志, 渡邉千鶴, 福澤薫, 福澤薫
Journal of Computer Chemistry, Japan (Web)14
(
5
)
2015年12月
-
Reversible Structural Changes Accompanying the Two-Electron Redox Reaction of Pt(tacn) (tacn: 1,4,7-triazacyclononane) Complexes
査読有り
Tohru Wada, Koki Enami, Ryohei Kojima, Tomoki Okada, Yuki Ishikawa, Yuji Miyazato, Ernst Horn, Yuji Mochizuki
BULLETIN OF THE CHEMICAL SOCIETY OF JAPAN88
(
9
)
1230
-
1237
2015年9月
-
Modeling of hydroxyapatite-peptide interaction based on fragment molecular orbital method
査読有り
Koichiro Kato, Kaori Fukuzawa, Yuji Mochizuki
CHEMICAL PHYSICS LETTERS629
58
-
64
2015年6月
-
ペプチド結合における新規フラグメント分割方法の検証および精度評価
坂口正貴, 福澤薫, 渡邉千鶴, 望月祐志
日本化学会講演予稿集95th
(
2
)
231
2015年3月11日
-
Explicit solvation modulates intra- and inter-molecular interactions within DNA: Electronic aspects revealed by the ab initio fragment molecular orbital (FMO) method
査読有り
Kaori Fukuzawa, Ikuo Kurisaki, Chiduru Watanabe, Yoshio Okiyama, Yuji Mochizuki, Shigenori Tanaka, Yuto Komeiji
Computational and Theoretical Chemistry1054
29
-
37
2015年2月
-
赤色蛍光タンパク質 DsRed の色素部周辺における水分子ならびに隣接アミノ酸残基の構造の励起エネルギーへの影響評価
査読有り
坂口正貴, 望月祐志, 渡邉千鶴, 福澤薫
J. Comp. Chem. Jpn.14
(
5
)
155
-
163
2015年
-
相互作用エネルギー成分分割解析機能PIEDAの実装とタンパク質-リガンド間の相互作用解析
査読有り
塚本貴志, 加藤幸一郎, 加藤昭史, 中野達也, 望月祐志, 福澤薫
J. Comp. Chem. Jpn.14
(
1
)
1
-
9
2015年
-
Fragment Molecular Orbital-Based Molecular Dynamics Study on Hydrated Ln (III) Ions
査読有り
Fujiwara Takayuki, Mori Hirotoshi, Komeiji Yuto, Mochizuki Yuji
Proceedings of Computational Science Workshop 2014 (CSW2014)
011001
2015年
-
相互作用エネルギー成分分割解析機能PIEDAの実装とタンパク質-リガンド間の相互作用解析
査読有り
Journal of Computer Chemistry, Japan14
(
1
)
1
-
9
2015年
-
Optimal damping algorithm for unrestricted Hartree-Fock calculations
査読有り
Jun-Ichi Yamamoto, Yuji Mochizuki
Chem-Bio Informatics Journal14
14
-
33
2014年9月13日
-
Interaction energy analysis on specific binding of influenza virus hemagglutinin to avian and human sialosaccharide receptors: Importance of mutation-induced structural change
査読有り
Satoshi Anzaki, Chiduru Watanabe, Kaori Fukuzawa, Yuji Mochizuki, Shigenori Tanaka
JOURNAL OF MOLECULAR GRAPHICS & MODELLING53
48
-
58
2014年9月
-
Hydration effects on enzyme–substrate complex of nylon oligomer hydrolase: inter-fragment interaction energy study by the fragment molecular orbital method
査読有り
Hiroyuki Ando, Yasuteru Shigeta, Takeshi Baba, Chiduru Watanabe, Yoshio Okiyama, Yuji Mochizuki, Masayoshi Nakano
Molecular Physics113
(
3-4
)
319
-
326
2014年8月
-
Improved Description of the Orbital Relaxation Effect by Practical Use of the Self-Energy
査読有り
Masaaki Saitow, Tomonori Ida, Yuji Mochizuki
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY114
(
9
)
577
-
586
2014年5月
-
Accuracy of the fragment molecular orbital (FMO) calculations for DNA: Total energy, molecular orbital, and inter-fragment interaction energy
査読有り
Kaori Fukuzawa, Chiduru Watanabe, Ikuo Kurisaki, Naoki Taguchi, Yuji Mochizuki, Tatsuya Nakano, Shigenori Tanaka, Yuto Komeiji
COMPUTATIONAL AND THEORETICAL CHEMISTRY1034
7
-
16
2014年4月
-
フラグメント分子軌道法を用いたspin-component-scaled MP2法に基づくタンパク-リガンド相互作用クラスター解析
甘利真司, 望月祐志, 加藤昭史, 福澤薫, 渡邉千鶴, 沖山佳生, 田中成典, 中野達也
CBI学会誌2
(
4
)
17
-
25
2014年
-
Electron-correlated fragment-molecular-orbital calculations for biomolecular and nano systems
査読有り
Shigenori Tanaka, Yuji Mochizuki, Yuto Komeiji, Yoshio Okiyama, Kaori Fukuzawa
Phys. Chem. Chem. Phys.16
(
22
)
10310
-
10344
2014年
-
Fragment molecular orbital−based molecular dynamics (FMO-MD) simulations on hydrated Cu(II) ion
査読有り
Yuji Kato, Takayuki Fujiwara, Yuto Komeiji, Tatsuya Nakano, Hirotoshi Mori, Yoshio Okiyama, Yuji Mochizuki
Chem-Bio Informatics Journal14
(
0
)
1
-
13
2014年
-
Modeling of peptide–silica interaction based on four-body corrected fragment molecular orbital (FMO4) calculations
査読有り
Yoshio Okiyama, Takayuki Tsukamoto, Chiduru Watanabe, Kaori Fukuzawa, Shigenori Tanaka, Yuji Mochizuki
Chemical Physics Letters566
25
-
31
2013年4月
-
Three- and four-body corrected fragment molecular orbital calculations with a novel subdividing fragmentation method applicable to structure-based drug design
査読有り
Chiduru Watanabe, Kaori Fukuzawa, Yoshio Okiyama, Takayuki Tsukamoto, Akifumi Kato, Shigenori Tanaka, Yuji Mochizuki, Tatsuya Nakano
Journal of Molecular Graphics and Modelling41
31
-
42
2013年4月
-
Importance of spin-orbit coupling effect and solvent effect in electronic transition assignments of Pt-II complexes: In the case of cis/trans-[(PtCl2)-Cl-II(NH3)(2)]
査読有り
Hirotoshi Mori, Ryohei Kojima, Yuji Mochizuki, Waka Uenohara, Izumi Umezawa, Nobuyuki Matsushita
JOURNAL OF MOLECULAR STRUCTURE1035
218
-
223
2013年3月
-
Device, system, method and program for producing fragment model
査読有り
Mochizuki Yuji, Tsukamoto Takayuki, Fukuzawa Kaori
2013年3月
-
Cartesian Gaussianの積分の初期積分の計算
中野達也, 山下勝美, 瀬川勝智, 沖山佳生, 望月祐志
CBI学会誌1
42
-
46
2013年
-
フラグメント分子軌道法によるインフルエンザウイルス表面タンパク質の大規模量子化学計算
福澤薫, 望月祐志, 中野達也, 田中成典
CBI学会誌1
25
-
31
2013年
-
FMO法における電子相関計算
望月祐志
日本化学会・情報部会31
64
-
72
2013年
-
Analysis of Global Ecosystem Ecology by Fragment Molecular Orbital (FMO) Method--Analyses of the interactions between virus hemagglutinins and their receptors--
査読有り
Maruyama Tadashi, Shimane Yasuhiro, Ohishi Kazue, Iwasawa Misako, Hatada Yuji, Usui Keiko, Takaki Yoshihiro, Yoshida Takao, Tanaka Shigenori, Anzaki Satoshi, other
Annual Report of the Earth Simulator Center April2014
2013年
-
Dynamic fragmentation with static fragments (DF/SF) algorithm designed for ab initio fragment molecular orbital-based molecular dynamics (FMO-MD) simulations of polypeptides
査読有り
Yuto Komeiji, Takayuki Fujiwara, Yoshio Okiyama, Yuji Mochizuki
Chem-Bio Informatics Journal13
(
0
)
45
-
57
2013年
-
Ab initio path integral Monte Carlo simulations for water trimer with electron correlation effects
査読有り
Takatoshi Fujita, Shigenori Tanaka, Takayuki Fujiwara, Masa-Aki Kusa, Yuji Mochizuki, Motoyuki Shiga
COMPUTATIONAL AND THEORETICAL CHEMISTRY997
7
-
13
2012年10月
-
Interaction energy calculation system, method and program
査読有り
Nakano Tatsuya, Mochizuki Yuji, Fukuzawa Kaori
2012年8月
-
FMO-MD Simulations on the Hydration of Formaldehyde in Water Solution with Constraint Dynamics
査読有り
Makoto Sato, Hiroshi Yamataka, Yuto Komeiji, Yuji Mochizuki
CHEMISTRY-A EUROPEAN JOURNAL18
(
31
)
9714
-
9721
2012年7月
-
Partial geometry optimization with FMO-MP2 gradient: Application to TrpCage
査読有り
Takayuki Tsukamoto, Yuji Mochizuki, Naoki Watanabe, Kaori Fukuzawa, Tatsuya Nakano
CHEMICAL PHYSICS LETTERS535
157
-
162
2012年5月
-
Differences in hydration between cis- and trans-platin: Quantum insights by ab initio fragment molecular orbital-based molecular dynamics (FMO-MD)
査読有り
Hirotoshi Mori, Natsumi Hirayama, Yuto Komeiji, Yuji Mochizuki
COMPUTATIONAL AND THEORETICAL CHEMISTRY986
30
-
34
2012年4月
-
Excited state calculation for free-base and metalloporphyrins with the partially renormalized polarization propagator approach
査読有り
Masaaki Saitow, Yuji Mochizuki
CHEMICAL PHYSICS LETTERS525-26
144
-
149
2012年2月
-
Continuous multipole methodによるfragment molecular orbital法の高速化
中野達也, 山下勝美, 瀬川勝智, 沖山佳生, 渡邊千鶴, 福澤薫, 田中成典, 望月祐志
13
(
0
)
44
-
50
2012年
-
New fragmentation of fragment molecular orbital method applicable to fragment based drug design
査読有り
Watanabe Chiduru, Fukuzawa Kaori, Okiyama Yoshio, Tsukamoto Takayuki, Kato Akifumi, Tanaka Shigenori, Nakano Tatsuya, Mochizuki Yuji
2012年
-
Development of the four-body corrected fragment molecular orbital (FMO4) method
査読有り
Tatsuya Nakano, Yuji Mochizuki, Katsumi Yamashita, Chiduru Watanabe, Kaori Fukuzawa, Katsunori Segawa, Yoshio Okiyama, Takayuki Tsukamoto, Shigenori Tanaka
Chemical Physics Letters523
128
-
133
2012年1月
-
Ab Initio Path Integral Molecular Dynamics and Monte Carlo Simulations for Water Trimer and Oligopeptide
査読有り
Takatoshi Fujita, Masa-Aki Kusa, Takayuki Fujiwara, Yuji Mochizuki, Shigenori Tanaka
ADVANCES IN QUANTUM MONTE CARLO1094
187
-
+
2012年
-
Antigen-antibody interactions of influenza virus hemagglutinin revealed by the fragment molecular orbital calculation
査読有り
Akio Yoshioka, Kazutomo Takematsu, Ikuo Kurisaki, Kaori Fukuzawa, Yuji Mochizuki, Tatsuya Nakano, Eri Nobusawa, Katsuhisa Nakajima, Shigenori Tanaka
THEORETICAL CHEMISTRY ACCOUNTS130
(
4-6
)
1197
-
1202
2011年12月
-
Higher-order correlated calculations based on fragment molecular orbital scheme
査読有り
Yuji Mochizuki, Katsumi Yamashita, Tatsuya Nakano, Yoshio Okiyama, Kaori Fukuzawa, Naoki Taguchi, Shigenori Tanaka
THEORETICAL CHEMISTRY ACCOUNTS130
(
2-3
)
515
-
530
2011年10月
-
Prediction of probable mutations in influenza virus hemagglutinin protein based on large-scale ab initio fragment molecular orbital calculations
査読有り
Akio Yoshioka, Kaori Fukuzawa, Yuji Mochizuki, Katsumi Yamashita, Tatsuya Nakano, Yoshio Okiyama, Eri Nobusawa, Katsuhisa Nakajima, Shigenori Tanaka
Journal of Molecular Graphics and Modelling30
110
-
119
2011年9月
-
4f-in-core model core potentials for trivalent lanthanides
査読有り
Takayuki Fujiwara, Hirotoshi Mori, Yuji Mochizuki, You Osanai, Eisaku Miyoshi
CHEMICAL PHYSICS LETTERS510
(
4-6
)
261
-
266
2011年7月
-
Counterpoise-corrected interaction energy analysis based on the fragment molecular orbital scheme
査読有り
Yoshio Okiyama, Kaori Fukuzawa, Haruka Yamada, Yuji Mochizuki, Tatsuya Nakano, Shigenori Tanaka
Chemical Physics Letters509
(
1-3
)
67
-
71
2011年6月
-
Fragment molecular orbital-based molecular dynamics (FMO-MD) method with MP2 gradient
査読有り
Yuji Mochizuki, Tatsuya Nakano, Yuto Komeiji, Katsumi Yamashita, Yoshio Okiyama, Hikaru Yoshikawa, Hiroshi Yamataka
Chemical Physics Letters504
(
1-3
)
95
-
99
2011年2月
-
Fragment molecular orbital calculations for excitation energies of blue- and yellow-fluorescent proteins
査読有り
Naoki Taguchi, Yuji Mochizuki, Tatsuya Nakano
CHEMICAL PHYSICS LETTERS504
(
1-3
)
76
-
82
2011年2月
-
Development of QC2AS- A computer algebra system for symbolic quantum chemical computations
査読有り
Takeshi Osoekawa, Yuji Mochizuki, Kazuhiro Kyokoyama
Proceedings - 2011 International Conference on Computational Science and Its Applications, ICCSA 2011
102
-
109
2011年
-
Fragment molecular orbital (FMO) study on stabilization mechanism of neuro-oncological ventral antigen (NOVA)-RNA complex system
査読有り
Ikuo Kurisaki, Kaori Fukuzawa, Tatsuya Nakano, Yuji Mochizuki, Hirofumi Watanabe, Shigenori Tanaka
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM962
(
1-3
)
45
-
55
2010年12月
-
Theoretical study of hydration models of trivalent rare-earth ions using model core potentials
査読有り
Takayuki Fujiwara, Hirotoshi Mori, Yuji Mochizuki, Hiroshi Tatewaki, Eisaku Miyoshi
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM949
(
1-3
)
28
-
35
2010年6月
-
Large-scale FMO-MP3 calculations on the surface proteins of influenza virus, hemagglutinin (HA) and neuraminidase (NA)
査読有り
Yuji Mochizuki, Katsumi Yamashita, Kaori Fukuzawa, Kazutomo Takematsu, Hirofumi Watanabe, Naoki Taguchi, Yoshio Okiyama, Misako Tsuboi, Tatsuya Nakano, Shigenori Tanaka
Chemical Physics Letters493
(
4-6
)
346
-
352
2010年6月
-
Flexible ligand recognition of peroxisome proliferator-activated receptor-$γ$ (PPAR$γ$)
査読有り
Yamagishi Kenji, Yamamoto Keiko, Mochizuki Yuji, Nakano Tatsuya, Yamada Sachiko, Tokiwa Hiroaki
Bioorganic & medicinal chemistry letters20
(
11
)
3344
-
3347
2010年6月
-
Fragment molecular orbital-based molecular dynamics (FMO-MD) simulations on hydrated Zn(II) ion
査読有り
Takayuki Fujiwara, Yuji Mochizuki, Yuto Komeiji, Yoshio Okiyama, Hirotoshi Mori, Tatsuya Nakano, Eisaku Miyoshi
Chemical Physics Letters490
(
1-3
)
41
-
45
2010年4月
-
Acceleration of fragment molecular orbital calculations with Cholesky decomposition approach
査読有り
Yoshio Okiyama, Tatsuya Nakano, Katsumi Yamashita, Yuji Mochizuki, Naoki Taguchi, Shigenori Tanaka
Chemical Physics Letters490
(
1-3
)
84
-
89
2010年4月
-
Fragment molecular orbital-based molecular dynamics (FMO-MD) simulations on hydrated Zn(II) ion
査読有り
Takayuki Fujiwara, Yuji Mochizuki, Yuto Komeiji, Yoshio Okiyama, Hirotoshi Mori, Tatsuya Nakano, Eisaku Miyoshi
Chemical Physics Letters490
(
1-3
)
41
-
45
2010年4月
-
Three-body expansion and generalized dynamic fragmentation improve the fragment molecular orbital-based molecular dynamics (FMO-MD)
査読有り
Yuto Komeiji, Yuji Mochizuki, Tatsuya Nakano
CHEMICAL PHYSICS LETTERS484
(
4-6
)
380
-
386
2010年1月
-
Theoretical Analysis of the Molecular Mechanism of Stabilization of Nova-RNA Complex System: Fragment Molecular Orbital Method Based Quantum Chemical Calculation For the Effect of the Complex Formation on the Electronic State of Biomacromolecular System
査読有り
Ikuo Kurisaki, Kaori Fukuzawa, Tatsuya Nakano, Yuji Mochizuki, Hirofumi Watanabe, Shigenori Tanaka
BIOPHYSICAL JOURNAL98
(
3
)
74A
-
74A
2010年1月
-
Gröbner Basis Technique for Algebraic Formulas in Electron Correlation Theories
査読有り
Osoekawa Takeshi, Shinohara Naoyuki, Mochizuki Yuji, Yokoyama Kazuhiro
Computational Science and Its Applications (ICCSA), 2010 International Conference on
17
2010年
-
Does Amination of Formaldehyde Proceed Through a Zwitterionic Intermediate in Water? Fragment Molecular Orbital Molecular Dynamics Simulations by Using Constraint Dynamics
査読有り
Makoto Sato, Hiroshi Yamataka, Yuto Komeiji, Yuji Mochizuki, Tatsuya Nakano
CHEMISTRY-A EUROPEAN JOURNAL16
(
22
)
6430
-
6433
2010年
-
1P260 Fragment molecular orbital calculation of the absorption maxima of bacteriorhodopsin and pharaonis phoborhodopsin (Photobiology: Vision & Photoreception, The 48th Annual Meeting of the Biophysical Society of Japan)
査読有り
Hayashi Tomohiko, Taguchi Naoki, Mochizuki Yuji, Sakurai Minoru
Seibutsu Butsuri50
(
supplement2
)
S65
2010年
-
Accuracy of fragmentation in ab initio calculations of hydrated sodium cation
査読有り
Takatoshi Fujita, Kaori Fukuzawa, Yuji Mochizuki, Tatsuya Nakano, Shigenori Tanaka
CHEMICAL PHYSICS LETTERS478
(
4-6
)
295
-
300
2009年8月
-
Possibility of Mutation Prediction of Influenza Hemagglutinin by Combination of Hemadsorption Experiment and Quantum Chemical Calculation for Antibody Binding
査読有り
Kazutomo Takematsu, Kaori Fukuzawa, Katsumi Omagari, Setsuko Nakajima, Katsuhisa Nakajima, Yuji Mochizuki, Tatsuya Nakano, Hirofumi Watanabe, Shigenori Tanaka
JOURNAL OF PHYSICAL CHEMISTRY B113
(
15
)
4991
-
4994
2009年4月
-
Application of Dyson-corrected second-order perturbation theories
査読有り
Yuji Mochizuki
CHEMICAL PHYSICS LETTERS472
(
1-3
)
143
-
148
2009年4月
-
Ab initio quantum-chemical study on emission spectra of bioluminescent luciferases by fragment molecular orbital method
査読有り
Ayumu Tagami, Nobuhiro Ishibashi, Dai-ichiro Kato, Naoki Taguchi, Yuji Mochizuki, Hirofumi Watanabe, Mika Ito, Shigenori Tanaka
CHEMICAL PHYSICS LETTERS472
(
1-3
)
118
-
123
2009年4月
-
Fragment molecular orbital-based molecular dynamics (FMO-MD), a quantum simulation tool for large molecular systems
査読有り
Yuto Komeiji, Yuji Mochizuki, Tatsuya Nakano, Dmitri G. Fedorov
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM898
(
1-3
)
2
-
7
2009年3月
-
Fragment Molecular Orbital Calculations on Red Fluorescent Proteins (DsRed and mFruits)
査読有り
Naoki Taguchi, Yuji Mochizuki, Tatsuya Nakano, Shinji Amari, Kaori Fukuzawa, Takeshi Ishikawa, Minoru Sakurai, Shigenori Tanaka
JOURNAL OF PHYSICAL CHEMISTRY B113
(
4
)
1153
-
1161
2009年1月
-
Fragment Molecular Orbital Method-Based Molecular Dynamics (FMO-MD) as a Simulator for Chemical Reactions in Explicit Solvation
査読有り
Yuto Komeiji, Takeshi Ishikawa, Yuji Mochizuki, Hiroshi Yamataka, Tatsuya Nakano
JOURNAL OF COMPUTATIONAL CHEMISTRY30
(
1
)
40
-
50
2009年1月
-
Developments of FMO methodology and graphical user interface in ABINIT-MP
査読有り
Nakano Tatsuya, Mochizuki Yuji, Kato Akifumi, Fukuzawa Kaori, Ishikawa Takeshi, Amari Shinji, Kurisaki Ikuo, Tanaka Shigenori
37
-
62
2009年
-
Application of the fragment molecular orbital method for determination of atomic charges on polypeptides. II. Towards an improvement of force fields used for classical molecular dynamics simulations
査読有り
Yoshio Okiyama, Hirofumi Watanabe, Kaori Fukuzawa, Tatsuya Nakano, Yuji Mochizuki, Takeshi Ishikawa, Kuniyoshi Ebina, Shigenori Tanaka
Chemical Physics Letters467
(
4-6
)
417
-
423
2009年1月
-
Analysis of Mutation Mechanisms of Influenza Virus Based on the Fragment Molecular Orbital Method
査読有り
Tanaka Shigenori, Mochizuki Yuji, Fukuzawa Kaori, Yamashita Katsumi, Nakano Tatsuya
Annual Report of the Earth Simulator Center April2010
2009年
-
7 Application of the FMO Method to Specific Molecular Recognition of Biomacromolecules
査読有り
Fukuzawa Kaori, Mochizuki Yuji, Nakano Tatsuya, Tanaka Shigenori
The Fragment Molecular Orbital Method: Practical Applications to Large Molecular Systems
133
-
169
2009年
-
4 Excited States of Photoactive Proteins by Configuration Interaction Studies
査読有り
Mochizuki Yuji, Nakano Tatsuya, Taguchi Naoki, Tanaka Shigenori
The Fragment Molecular Orbital Method: Practical Applications to Large Molecular Systems
63
-
89
2009年
-
3P-063 Possibility of Mutation Prediction of Influenza Hemagglutinin by Combination of Hemadsorption Experiment and Quantum Chemical Calculation for Antibody Binding (Protein: Function, 2SP6 Towards Supercomputiong for Electronic Structures of Biological
査読有り
Takematsu Kazutomo, Fukuzawa Kaori, Omagari Katsumi, Nakajima Katsuhisa, Nakajima Setsuko, Mochizuki Yuji, Nakano Tatsuya, Watanabe Hirofumi, Tanaka Shigenori
Seibutsu Butsuri49
(
supplement
)
S161
2009年
-
2SP6-07 Possibility of Mutation Prediction of Influenza Hemagglutinin by Combination of Hemadsorption Experiment and Quantum Chemical Calculation for Antibody Binding (2SP6 Towards Supercomputing for Electronic Structures of Biological Macromolecules, The
査読有り
Takematsu Kazutomo, Fukuzawa Kaori, Omagari Katsumi, Nakajima Katsuhisa, Nakajima Setsuko, Mochizuki Yuji, Nakano Tatsuya, Watanabe Hirofumi, Tanaka Shigenori
Seibutsu Butsuri49
(
supplement
)
S15
2009年
-
3P-063 赤血球凝集反応実験とフラグメント分子軌道法計算に基づくインフルエンザヘマグルチニンの変異予測(蛋白質-機能(反応機構,生物活性など),2SP6生体高分子の電子構造解析スーパーコンピューティングへ向けて,シンポジウム,第47回日本生物物理学会年会)
竹松 和友, 福澤 薫, 尾曲 克己, 中島 捷久, 中島 節子, 望月 祐志, 中野 達也, 渡邉 博文, 田中 成典
生物物理49
S161
2009年
-
An application of fragment interaction analysis based on local MP2
査読有り
Takeshi Ishikawa, Yuji Mochizuki, Shinji Amari, Tatsuya Nakano, Shigenori Tanaka, Kiyoshi Tanaka
CHEMICAL PHYSICS LETTERS463
(
1-3
)
189
-
194
2008年9月
-
Ab initio fragment molecular orbital study of molecular interactions in liganded retinoid X receptor: Specification of residues associated with ligand inducible information transmission
査読有り
Mika Ito, Kaori Fukuzawa, Takeshi Ishikawa, Yuji Mochizuki, Tatsuya Nakano, Shigenori Tanaka
JOURNAL OF PHYSICAL CHEMISTRY B112
(
38
)
12081
-
12094
2008年9月
-
COMP 246-Simulation study of RNA-binding protein by fragment molecular orbital (FMO) method
査読有り
Ikuo Kurisaki, Kaori Fukuzawa, Tatsuya Nakano, Yuji Mochizuki, Stuart M. Rothstein, Hirofumi Watanabe, Shigenori Tanaka
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY236
2008年8月
-
Theoretical analysis of binding specificity of influenza viral hemagglutinin to avian and human receptors based on the fragment molecular orbital method
査読有り
Tatsunori Iwata, Kaori Fukuzawa, Katsuhisa Nakajima, Sachiko Aida-Hyugaji, Yuji Mochizuki, Hirofumi Watanabe, Shigenori Tanaka
COMPUTATIONAL BIOLOGY AND CHEMISTRY32
(
3
)
198
-
211
2008年6月
-
Large scale FMO-MP2 calculations on a massively parallel-vector computer
査読有り
Yuji Mochizuki, Katsumi Yamashita, Tadashi Murase, Tatsuya Nakano, Kaori Fukuzawa, Kazutomo Takematsu, Hirofumi Watanabe, Shigenori Tanaka
CHEMICAL PHYSICS LETTERS457
(
4-6
)
396
-
403
2008年5月
-
Ab initio fragment molecular orbital study of molecular interactions between liganded retinoid X receptor and its coactivator; Part II: Influence of mutations in transcriptional activation function 2 activating domain core on the molecular interactions
査読有り
Mika Ito, Kaori Fukuzawa, Yuji Mochizuki, Tatsuya Nakano, Shigenori Tanaka
JOURNAL OF PHYSICAL CHEMISTRY A112
(
10
)
1986
-
1998
2008年3月
-
Ab initio fragment molecular orbital study of molecular interactions between liganded retinoid X receptor and its coactivator; Part II: Influence of mutations in transcriptional activation function 2 activating domain core on the molecular interactions
Mika Ito, Kaori Fukuzawa, Yuji Mochizuki, Tatsuya Nakano, Shigenori Tanaka
JOURNAL OF PHYSICAL CHEMISTRY A112
(
10
)
1986
-
1998
2008年3月
-
How does an S(N)2 reaction take place in solution? Full ab initio MD simulations for the hydrolysis of the methyl diazonium ion
査読有り
Makoto Sato, Hiroshi Yamataka, Yuto Komeiji, Yuji Mochizuki, Takeshi Ishikawa, Tatsuya Nakano
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY130
(
8
)
2396
-
2397
2008年2月
-
A practical use of self-energy shift for the description of orbital relaxation
査読有り
Yuji Mochizuki
CHEMICAL PHYSICS LETTERS453
(
1-3
)
109
-
116
2008年2月
-
フラグメント分子軌道法によるホタルルシフェラーゼの発光特性に関する理論的研究
田上歩, 石橋延裕, 加藤太一郎, 田口尚貴, 望月祐志, 渡邉博文, 伊藤三香, 田中成典
J. Comp. Aided Chem9
47
-
54
2008年
-
Research on Innovative Simulation Software
査読有り
Kato Chisachi, Tsubokura Makoto, Yamade Yoshinobu, Mochizuki Yuji, Yamashita Katsumi, Nakano Tatsuya, Yamamoto Takenori, Yamasaki Takahiro, Ohno Takahisa
Annual Report of the Earth Simulator Center April2008
2008年
-
Infantosi, AFC, 5, 273 Ioannidis, JPA, 39 Iwata, T., 198 Ji, Z., 243
査読有り
Josic K, Kandemir-Cavas C, Kanwar JR, Karabencheva TG, Khaladkar M, Khoshmanesh K, Kim H, Kim JR, Kiran K, Komeiji Y
Computational Biology and Chemistry32
470
2008年
-
Multi-reference calculations of nitric oxide dimer
査読有り
Naoki Taguchi, Yuji Mochizuki, Takeshi Ishikawa, Kiyoshi Tanaka
CHEMICAL PHYSICS LETTERS451
(
1-3
)
31
-
36
2008年1月
-
Fragment interaction analysis based on local MP2
査読有り
Takeshi Ishikawa, Yuji Mochizuki, Shinji Amari, Tatsuya Nakano, Hiroaki Tokiwa, Shigenori Tanaka, Kiyoshi Tanaka
THEORETICAL CHEMISTRY ACCOUNTS118
(
5-6
)
937
-
945
2007年12月
-
Fragment interaction analysis based on local MP2
Takeshi Ishikawa, Yuji Mochizuki, Shinji Amari, Tatsuya Nakano, Hiroaki Tokiwa, Shigenori Tanaka, Kiyoshi Tanaka
THEORETICAL CHEMISTRY ACCOUNTS118
(
5-6
)
937
-
945
2007年12月
-
Visualization analysis of inter-fragment interaction energies of CRP-cAMP-DNA complex based on the fragment molecular orbital method
査読有り
Ikuo Kurisaki, Kaori Fukuzawa, Yuto Komeiji, Yuji Mochizuki, Tatsuya Nakano, Janine Imada, Arleta Chmielewski, Stuart M. Rothstein, Hirofumi Watanabe, Shigenori Tanaka
BIOPHYSICAL CHEMISTRY130
(
1-2
)
1
-
9
2007年10月
-
Visualization analysis of inter-fragment interaction energies of CRP-cAMP-DNA complex based on the fragment molecular orbital method
Ikuo Kurisaki, Kaori Fukuzawa, Yuto Komeiji, Yuji Mochizuki, Tatsuya Nakano, Janine Imada, Arleta Chmielewski, Stuart M. Rothstein, Hirofumi Watanabe, Shigenori Tanaka
BIOPHYSICAL CHEMISTRY130
(
1-2
)
1
-
9
2007年10月
-
Modification for spin-adapted version of configuration interaction singles with perturbative doubles
査読有り
Yuji Mochizuki, Kiyoshi Tanaka
Chemical Physics Letters443
(
4-6
)
389
-
397
2007年8月6日
-
Modification for spin-adapted version of configuration interaction singles with perturbative doubles
Yuji Mochizuki, Kiyoshi Tanaka
CHEMICAL PHYSICS LETTERS443
(
4-6
)
389
-
397
2007年8月
-
Parallelized integral-direct CIS(D) calculations with multilayer fragment molecular orbital scheme
査読有り
Yuji Mochizuki, Kiyoshi Tanaka, Katsumi Yamashita, Takeshi Ishikawa, Tatsuya Nakano, Shinji Amari, Katsunori Segawa, Tadashi Murase, Hiroaki Tokiwa, Minoru Sakurai
THEORETICAL CHEMISTRY ACCOUNTS117
(
4
)
541
-
553
2007年4月
-
Ab initio fragment molecular orbital study of molecular interactions between liganded retinoid x receptor and its coactivator: Roles of helix 12 in the coactivator binding mechanism
査読有り
Mika Ito, Kaori Fukuzawa, Yuji Mochizuki, Tatsuya Nakano, Shigenori Tanaka
JOURNAL OF PHYSICAL CHEMISTRY B111
(
13
)
3525
-
3533
2007年4月
-
Ab initio fragment molecular orbital study of molecular interactions between liganded retinoid x receptor and its coactivator: Roles of helix 12 in the coactivator binding mechanism
Mika Ito, Kaori Fukuzawa, Yuji Mochizuki, Tatsuya Nakano, Shigenori Tanaka
JOURNAL OF PHYSICAL CHEMISTRY B111
(
13
)
3525
-
3533
2007年4月
-
Parallelized integral-direct CIS(D) calculations with multilayer fragment molecular orbital scheme
Yuji Mochizuki, Kiyoshi Tanaka, Katsumi Yamashita, Takeshi Ishikawa, Tatsuya Nakano, Shinji Amari, Katsunori Segawa, Tadashi Murase, Hiroaki Tokiwa, Minoru Sakurai
THEORETICAL CHEMISTRY ACCOUNTS117
(
4
)
541
-
553
2007年4月
-
A fully quantum mechanical simulation study on the lowest n-π* state of hydrated formaldehyde
Yuji Mochizuki, Yuto Komeiji, Takeshi Ishikawa, Tatsuya Nakano, Hiroshi Yamataka
Chemical Physics Letters437
(
1-3
)
66
-
72
2007年3月22日
-
A graphical symmetric group approach for a spin adapted full configuration interaction: partitioning of a configuration graph into sets of closed-shell and open-shell graphs
査読有り
Kiyoshi Tanaka, Yuji Mochizuki, Takeshi Ishikawa, Hidemi Terashima, Hiroaki Tokiwa
THEORETICAL CHEMISTRY ACCOUNTS117
(
3
)
397
-
405
2007年3月
-
A fully quantum mechanical simulation study on the lowest n--$π$∗ state of hydrated formaldehyde
査読有り
Mochizuki Yuji, Komeiji Yuto, Ishikawa Takeshi, Nakano Tatsuya, Yamataka Hiroshi
Chemical physics letters437
(
1-3
)
66
-
72
2007年3月
-
Frontier Simulation Software for Industrial Science
望月 祐志
Annual Report of the Earth Simulator Center April 2005 - March 200656
(
4
)
299
-
304
2007年
-
On Mechanism of Enhanced Fluorescence in Green Fluorescent Protein
査読有り
STARIKOV EVGENI B, Panas Itai, MOCHIZUKI YUJI, TANAKA SHIGENORI, Luo Yi, AA}gren Hans
Biophysical Reviews and Letters2
(
03n04
)
221
-
227
2007年
-
Fragment molecular orbital calculations on red fluorescent protein (DsRed)
査読有り
Yuji Mochizuki, Tatsuya Nakano, Shinji Amari, Takeshi Ishikawa, Kiyoshi Tanaka, Minoru Sakurai, Shigenori Tanaka
CHEMICAL PHYSICS LETTERS433
(
4-6
)
360
-
367
2007年1月
-
Application of the fragment molecular orbital method for determination of atomic charges on polypeptides
査読有り
Yoshio Okiyama, Hirofumi Watanabe, Kaori Fukuzawa, Tatsuya Nakano, Yuji Mochizuki, Takeshi Ishikawa, Shigenori Tanaka, Kuniyoshi Ebina
Chemical Physics Letters449
(
4-6
)
329
-
335
2007年
-
Ab initio FMO-MD method reimplemented and applied to pure water
査読有り
Yuto Komeiji, Takeshi Ishikawa, Yuji Mochizuki, Hiroshi Yamataka, Tatsuya Nakano
COMPUTATION IN MODERN SCIENCE AND ENGINEERING VOL 2, PTS A AND B2
(
2
)
1261
-
+
2007年
-
2P058 Theoretical study on the sequence specific recognition mechanism of Pumilio RNA-binding domain by Fragment Molecular Orbital (FMO) method (Proteins-structure and structure-function relationship, Poster Presentations)
査読有り
Kurisaki Ikuo, Fukuzawa Kaori, Nakano Tatsuya, Mochizuki Yuji, Watanabe Hirofumi, Tanaka Shigenori
Seibutsu Butsuri47
(
supplement
)
S127
2007年
-
Fragment molecular orbital calculations on red fluorescent protein (DsRed)
Yuji Mochizuki, Tatsuya Nakano, Shinji Amari, Takeshi Ishikawa, Kiyoshi Tanaka, Minoru Sakurai, Shigenori Tanaka
CHEMICAL PHYSICS LETTERS433
(
4-6
)
360
-
367
2007年1月
-
フラグメント分子軌道法に基づいた生体巨大分子の電子状態計算の現状と今後の展望
望月 祐志
中野達也, 望月祐志, 甘利真司, 小林将人, 福澤薫, 田中成典 J. Comp. Chem. Jpn.6
(
3
)
173
-
184
2007年1月1日
-
フラグメント分子軌道法による生体高分子の応用計算
望月 祐志
福澤薫, 中野達也, 加藤昭史, 望月祐志, 田中成典 J. Comp. Chem. Jpn.6
(
3
)
185
-
198
2007年1月1日
-
A graphical symmetric group approach for a spin adapted full configuration interaction
望月 祐志
K. Tanaka, Y. Mochizuki, T. Ishikawa, H. Terashima, and H. Tokiwa,
(
117
)
397
-
405
2007年1月1日
-
Erratum: Intra- and intermodular interactions between cyclic-AMP receptor protein and DNA: Ab initio fragment molecular orbital study (Journal of Computational Chemistry (2006) 27 (948))
査読有り
Fukuzawa, K., Komeiji, Y., Mochizuki, Y., Kato, A., Nakano, T., Tanaka, S.
Journal of Computational Chemistry28
(
13
)
2007年
-
Molecular interactions between estrogen receptor and its ligand studied by the ab initio fragment molecular orbital method (vol 110, pg 24276, 2006)
査読有り
Kaori Fukuzawa, Yuji Mochizuki, Shigenori Tanaka, Kazuo Kitaura, Tatsuya Nakano
JOURNAL OF PHYSICAL CHEMISTRY B110
(
47
)
24276
-
24276
2006年11月
-
Application of fragment molecular orbital scheme to silicon-containing systems
査読有り
Takeshi Ishikawa, Yuji Mochizuki, Kenji Imamura, Tatsuya Nakano, Hirotoshi Mori, Hiroaki Tokiwa, Kiyoshi Tanaka, Eisaku Miyoshi, Shigenori Tanaka
CHEMICAL PHYSICS LETTERS430
(
4-6
)
361
-
366
2006年10月
-
Application of fragment molecular orbital scheme to silicon-containing systems
Takeshi Ishikawa, Yuji Mochizuki, Kenji Imamura, Tatsuya Nakano, Hirotoshi Mori, Hiroaki Tokiwa, Kiyoshi Tanaka, Eisaku Miyoshi, Shigenori Tanaka
CHEMICAL PHYSICS LETTERS430
(
4-6
)
361
-
366
2006年10月
-
Molecular interactions between estrogen receptor and its ligand studied by the ab initio fragment molecular orbital method
査読有り
Kaori Fukuzawa, Yuji Mochizuki, Shigenori Tanaka, Kazuo Kitaura, Tatsuya Nakano
JOURNAL OF PHYSICAL CHEMISTRY B110
(
32
)
16102
-
16110
2006年8月
-
Fragment molecular orbital calculations on large scale systems containing heavy metal atom
査読有り
Takeshi Ishikawa, Yuji Mochizuki, Tatsuya Nakano, Shinji Amari, Hirotoshi Mori, Hiroaki Honda, Takatoshi Fujita, Hiroaki Tokiwa, Shigenori Tanaka, Yuto Komeiji, Kaori Fukuzawa, Kiyoshi Tanaka, Eisaku Miyoshi
CHEMICAL PHYSICS LETTERS427
(
1-3
)
159
-
165
2006年8月
-
Fragment molecular orbital calculations on large scale systems containing heavy metal atom
Takeshi Ishikawa, Yuji Mochizuki, Tatsuya Nakano, Shinji Amari, Hirotoshi Mori, Hiroaki Honda, Takatoshi Fujita, Hiroaki Tokiwa, Shigenori Tanaka, Yuto Komeiji, Kaori Fukuzawa, Kiyoshi Tanaka, Eisaku Miyoshi
CHEMICAL PHYSICS LETTERS427
(
1-3
)
159
-
165
2006年8月
-
Molecular interactions between estrogen receptor and its ligand studied by the ab initio fragment molecular orbital method
Kaori Fukuzawa, Yuji Mochizuki, Shigenori Tanaka, Kazuo Kitaura, Tatsuya Nakano
JOURNAL OF PHYSICAL CHEMISTRY B110
(
32
)
16102
-
16110
2006年8月
-
Intra- and intermolecular interactions between cyclic-AMP receptor protein and DNA: Ab initio fragment molecular orbital study
査読有り
K Fukuzawa, Y Komeiji, Y Mochizuki, A Kato, T Nakano, S Tanaka
JOURNAL OF COMPUTATIONAL CHEMISTRY27
(
8
)
948
-
960
2006年6月
-
Intra- and intermolecular interactions between cyclic-AMP receptor protein and DNA: Ab initio fragment molecular orbital study
K Fukuzawa, Y Komeiji, Y Mochizuki, A Kato, T Nakano, S Tanaka
JOURNAL OF COMPUTATIONAL CHEMISTRY27
(
8
)
948
-
960
2006年6月
-
Dynamic polarizability calculation with fragment molecular orbital scheme
査読有り
Y Mochizuki, T Ishikawa, K Tanaka, H Tokiwa, T Nakano, S Tanaka
CHEMICAL PHYSICS LETTERS418
(
4-6
)
418
-
422
2006年2月
-
Dynamic polarizability calculation with fragment molecular orbital scheme
Y Mochizuki, T Ishikawa, K Tanaka, H Tokiwa, T Nakano, S Tanaka
CHEMICAL PHYSICS LETTERS418
(
4-6
)
418
-
422
2006年2月
-
VISCANA: Visualized cluster analysis of protein-ligand interaction based on the ab initio fragment molecular orbital method for virtual ligand screening
査読有り
S Amari, M Aizawa, JW Zhang, K Fukuzawa, Y Mochizuki, Y Iwasawa, K Nakata, H Chuman, T Nakano
JOURNAL OF CHEMICAL INFORMATION AND MODELING46
(
1
)
221
-
230
2006年1月
-
Revolutionary Simulation Software for 21st Century
査読有り
Kato Chisachi, Tsubokura Makoto, Yamade Yoshinobu, Arakawa Takamichi, Mochizuki Yuji, Yamashita Katsumi, Murase Tadashi, Nakano Tatsuya, Yamamoto Takenori, Ohno Takahisa, o, h
Annual Report of the Earth Simulator Center April2007
2006年
-
Developments and applications of ABINIT-MP software based on the fragment molecular orbital method
査読有り
Tatsuya Nakano, Yuji Mochizuki, Kaori Fukuzawa, Shinji Amari, Shigenori Tanaka
Modern Methods for Theoretical Physical Chemistry of Biopolymers
39
-
52
2006年
-
VISCANA: Visualized cluster analysis of protein-ligand interaction based on the ab initio fragment molecular orbital method for virtual ligand screening
S Amari, M Aizawa, JW Zhang, K Fukuzawa, Y Mochizuki, Y Iwasawa, K Nakata, H Chuman, T Nakano
JOURNAL OF CHEMICAL INFORMATION AND MODELING46
(
1
)
221
-
230
2006年1月
-
A size-extensive modification of super-CI for orbital relaxation
査読有り
Yuji Mochizuki
Chemical Physics Letters410
(
1-3
)
165
-
171
2005年7月10日
-
1A configuration analysis for fragment interaction
査読有り
Y Mochizuki, K Fukuzawa, A Kato, S Tanaka, K Kitaura, T Nakano
CHEMICAL PHYSICS LETTERS410
(
4-6
)
247
-
253
2005年7月
-
A size-extensive modification of super-Cl for orbital relaxation
Y Mochizuki
CHEMICAL PHYSICS LETTERS410
(
1-3
)
165
-
171
2005年7月
-
1A configuration analysis for fragment interaction
Y Mochizuki, K Fukuzawa, A Kato, S Tanaka, K Kitaura, T Nakano
CHEMICAL PHYSICS LETTERS410
(
4-6
)
247
-
253
2005年7月
-
Configuration interaction singles method with multilayer fragment molecular orbital scheme
査読有り
Y Mochizuki, S Koikegami, S Amari, K Segawa, K Kitaura, T Nakano
CHEMICAL PHYSICS LETTERS406
(
4-6
)
283
-
288
2005年5月
-
Configuration interaction singles method with multilayer fragment molecular orbital scheme
Y Mochizuki, S Koikegami, S Amari, K Segawa, K Kitaura, T Nakano
CHEMICAL PHYSICS LETTERS406
(
4-6
)
283
-
288
2005年5月
-
Frontier Simulation Software for Industrial Science
査読有り
Kato Chisachi, Tsubokura Makoto, Mochizuki Yuji, Yamashita Katsumi, Murase Tadashi, Yamagishi Kenji, Tokiwa Hiroaki, Nakano Tatsuya, Yamamoto Takenori, Ohno Takahisa
Annual Report of the Earth Simulator Center April2006
(
4
)
2005年
-
Fragment Molecular Orbital Study on Molecular Interaction between Estrogen Receptor and Their Ligands
福澤 薫, 望月 祐志, 田中 成典, 甘利 真志, 北浦 和夫, 中野 達也
Proceedings of 7th Congress of the World Association of Theoretically Oriented Chemists (WATOC) (Cape Town, South Africa)ES-P23,
2005年
-
A parallelized integral-direct second-order Møller--Plesset perturbation theory method with a fragment molecular orbital scheme
査読有り
Mochizuki Yuji, Nakano Tatsuya, Koikegami Shigeru, Tanimori Souichirou, Abe Yukinobu, Nagashima Umpei, Kitaura Kazuo
Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)112
(
5-6
)
442
-
452
2004年12月
-
A parallelized integral-direct second-order Moller-Plesset perturbation theory method with a fragment molecular orbital scheme
Y Mochizuki, T Nakano, S Koikegami, S Tanimori, Y Abe, U Nagashima, K Kitaura
THEORETICAL CHEMISTRY ACCOUNTS112
(
5-6
)
442
-
452
2004年12月
-
Large scale MP2 calculations with fragment molecular orbital scheme
査読有り
Y Mochizuki, S Koikegami, T Nakano, S Amari, K Kitaura
CHEMICAL PHYSICS LETTERS396
(
4-6
)
473
-
479
2004年10月
-
Large scale MP2 calculations with fragment molecular orbital scheme
Y Mochizuki, S Koikegami, T Nakano, S Amari, K Kitaura
CHEMICAL PHYSICS LETTERS396
(
4-6
)
473
-
479
2004年10月
-
Development of integral transformation modules for correlated calculations
望月 祐志
J. Comp. Chem. Jpn.3
(
1
)
1
-
12
2004年
-
Comparative study of dehydrogenation at Pt(111)/water and Pt(111)/vacuum of methanol interfaces
査読有り
Y Okamoto, O Sugino, Y Mochizuki, T Ikeshoji, Y Morikawa
CHEMICAL PHYSICS LETTERS377
(
1-2
)
236
-
242
2003年8月
-
Comparative study of dehydrogenation at Pt(111)/water and Pt(111)/vacuum of methanol interfaces
Y Okamoto, O Sugino, Y Mochizuki, T Ikeshoji, Y Morikawa
CHEMICAL PHYSICS LETTERS377
(
1-2
)
236
-
242
2003年8月
-
Prolapses in four-component relativistic Gaussian basis sets
査読有り
H Tatewaki, T Koga, Y Mochizuki
CHEMICAL PHYSICS LETTERS375
(
3-4
)
399
-
405
2003年7月
-
Prolapses in four-component relativistic Gaussian basis sets
H Tatewaki, T Koga, Y Mochizuki
CHEMICAL PHYSICS LETTERS375
(
3-4
)
399
-
405
2003年7月
-
Ab initio study on the structures of Th(IV) hydrate and its hydrolysis products in aqueous solution
査読有り
S Tsushima, TX Yang, Y Mochizuki, Y Okamoto
CHEMICAL PHYSICS LETTERS375
(
1-2
)
204
-
212
2003年6月
-
Ab initio study on the structures of Th(IV) hydrate and its hydrolysis products in aqueous solution
S Tsushima, TX Yang, Y Mochizuki, Y Okamoto
CHEMICAL PHYSICS LETTERS375
(
1-2
)
204
-
212
2003年6月
-
Theoretical study of hydrolysis reactions of tetravalent thorium ion
査読有り
Y Okamoto, Y Mochizuki, S Tsushima
CHEMICAL PHYSICS LETTERS373
(
1-2
)
213
-
217
2003年5月
-
On the electronic structure of CmFn (n=1-4) by all-electron Dirac-Hartree-Fock calculations
査読有り
Y Mochizuki, H Tatewaki
JOURNAL OF CHEMICAL PHYSICS118
(
20
)
9201
-
9207
2003年5月
-
Theoretical study of hydrolysis reactions of tetravalent thorium ion
Y Okamoto, Y Mochizuki, S Tsushima
CHEMICAL PHYSICS LETTERS373
(
1-2
)
213
-
217
2003年5月
-
On the electronic structures of Th4+ and Ac3+ hydrate models
査読有り
Yuji Mochizuki, Satoru Tsushima
Chemical Physics Letters372
(
1-2
)
114
-
120
2003年4月22日
-
On the electronic structures of Th4+ and Ac3+ hydrate models
Y Mochizuki, S Tsushima
CHEMICAL PHYSICS LETTERS372
(
1-2
)
114
-
120
2003年4月
-
Comments on relativistic basis sets
査読有り
H Tatewaki, Y Mochizuki
THEORETICAL CHEMISTRY ACCOUNTS109
(
1
)
40
-
42
2003年2月
-
Comments on relativistic basis sets
Hiroshi Tatewaki, Yuji Mochizuki
Theoretical Chemistry Accounts109
(
1
)
40
-
42
2003年2月1日
-
Electric structure calculations on heavy element systems using the DIRAC code
査読有り
Mochizuki Yuji
2003年
-
On the electronic of CmFn(n=1-4) by all-electron Dirac -Hartree-Fock calculations
望月 祐志
(不明)
(
118
)
9201
-
9207
2003年1月1日
-
Four-component relativistic calculations on the mono-ammine complexes of trivalent f0, f7, and f14 ions
Yuji Mochizuki, Yasuharu Okamoto
Chemical Physics Letters359
(
3-4
)
331
-
336
2002年6月20日
-
Four-component relativistic calculations on the mono-ammine complexes of trivalent f(0), f(7), and f(14) ions
査読有り
Y Mochizuki, Y Okamoto
CHEMICAL PHYSICS LETTERS359
(
3-4
)
331
-
336
2002年6月
-
On the electronic structure of Cm(H2O)(n)(3+) (n=1,2,4,6) by all-electron Dirac-Hartree-Fock calculations
査読有り
Y Mochizuki, H Tatewaki
JOURNAL OF CHEMICAL PHYSICS116
(
20
)
8838
-
8842
2002年5月
-
On the electronic structure of Cm(H2O)(n)(3+) (n=1,2,4,6) by all-electron Dirac-Hartree-Fock calculations
Y Mochizuki, H Tatewaki
JOURNAL OF CHEMICAL PHYSICS116
(
20
)
8838
-
8842
2002年5月
-
Vectorization of direct Fock matrix construction in DIRAC-DHF calculations
査読有り
Y Mochizuki, M Matsumura, T Yokura, Y Hirahara, T Imamura
JOURNAL OF NUCLEAR SCIENCE AND TECHNOLOGY39
(
2
)
195
-
199
2002年2月
-
Size, order, and dimensional relations for silicon cluster polarizabilities
査読有り
B Jansik, B Schimmelpfennig, P Norman, Y Mochizuki, Y Luo, H Agren
JOURNAL OF PHYSICAL CHEMISTRY A106
(
2
)
395
-
399
2002年1月
-
Ab initio MO studies on the hydration of trivalent curium ion
査読有り
Yuji Mochizuki, Hiroshi Tatewaki, Yasuharu Okamoto
Journal of Nuclear Science and Technology39
(
sup3
)
418
-
421
2002年
-
Size, order, and dimensional relations for silicon cluster polarizabilities
B Jansik, B Schimmelpfennig, P Norman, Y Mochizuki, Y Luo, H Agren
JOURNAL OF PHYSICAL CHEMISTRY A106
(
2
)
395
-
399
2002年1月
-
Vectorization of direct fock matrix construction in DIRAC-DHF calculations
Yuji Mochizuki, Masayuki Matsumura, Tetsui-Chi Yokura, Yukio Hirahara, Toshiyuki Imamura
Journal of Nuclear Science and Technology39
(
2
)
195
-
199
2002年
-
Ab initio MO studies on the hydration of trivalent curium ion
Yuji Mochizuki, Hiroshi Tatewaki, Yasuharu Okamoto
Journal of Nuclear Science and Technology39
(
3
)
418
-
421
2002年
-
Modification of nonrelativistic gaussian basis sets for relativistic calculations
Hiroshi Tatewaki, Yuji Mochizuki, Toshikatsu Koga, Jacek Karwowski
Journal of Chemical Physics115
(
20
)
9160
-
9164
2001年11月22日
-
Four-component relativistic calculations on the complexes between a water molecule and trivalent lanthanoid and actinoid ions
Yuji Mochizuki, Hiroshi Tatewaki
Chemical Physics273
(
2-3
)
135
-
148
2001年11月15日
-
Four-component relativistic calculations on the complexes between a water molecule and trivalent lanthanoid and actinoid ions
査読有り
Y Mochizuki, H Tatewaki
CHEMICAL PHYSICS273
(
2-3
)
135
-
148
2001年11月
-
Modification of nonrelativistic Gaussian basis sets for relativistic calculations
査読有り
H Tatewaki, Y Mochizuki, T Koga, J Karwowski
JOURNAL OF CHEMICAL PHYSICS115
(
20
)
9160
-
9164
2001年11月
-
Vapor-liquid equilibrium data for the four binary systems containing fluorocarbon, hydrofluorocarbon, and fluorinated ethers at 101.3 kPa
査読有り
K. Tochigi, T. Satou, K. Kurihara, K. Ochi, H. Yamamoto, Y. Mochizuki, T. Sako
Journal of Chemical and Engineering Data46
(
4
)
913
-
917
2001年7月
-
HF-STEX and RASSCF calculations on nitrogen K-shell X-ray absorption of purine base and its derivative
査読有り
Y Mochizuki, H Koide, T Imamura, H Takemiya
JOURNAL OF SYNCHROTRON RADIATION8
(
2
)
1003
-
1005
2001年3月
-
Polarizability of silicon clusters
査読有り
Y Mochizuki, H Agren
CHEMICAL PHYSICS LETTERS336
(
5-6
)
451
-
456
2001年3月
-
HF-STEX and RASSCF calculations nitrogen K-shell X-ray absorption of purine base and its derivative
望月 祐志
(不明)
(
8
)
1003
-
1005
2001年1月1日
-
Polarizability of silicon clusters
望月 祐志
(不明)
(
273
)
135
-
148
2001年1月1日
-
A theoretical investigation of sulphur K-shell X-ray absorption of cysteine
査読有り
Y Mochizuki, H Agren, LGM Pettersson, Carravetta, V
CHEMICAL PHYSICS LETTERS309
(
3-4
)
241
-
248
1999年8月
-
Multireference coupled-pair approximation study of the CuSi molecule
査読有り
M Tomonari, Y Mochizuki, K Tanaka
THEORETICAL CHEMISTRY ACCOUNTS101
(
5
)
332
-
335
1999年4月
-
Theoretical investigation of the GaF molecule and its positive ion
査読有り
Y Mochizuki, K Tanaka
THEORETICAL CHEMISTRY ACCOUNTS101
(
4
)
257
-
261
1999年3月
-
Theoretical spectroscopic constants of the GaN molecule
査読有り
Y Mochizuki, K Tanaka
THEORETICAL CHEMISTRY ACCOUNTS101
(
4
)
292
-
296
1999年3月
-
MULTI-REFERENCE COUPLED PAIR APPROXIMATION: a state-universal approach of a CEPA type variant of MRSDCI
査読有り
Tanaka Kiyoshi, Sakai Takeo, Mochizuki Yuji
Recent Advances in Multireference Methods4
95
1999年
-
Molecular Orbital Study on the Oxidative Decomposition of Hfc-32
査読有り
Mochizuki Yuji
Data/Code/Japan atomic energy research institute (Tokyo)99
015
1999年
-
Theoretical study of the spectroscopic constants of low-lying states of Ga-2
査読有り
TK Ghosh, K Tanaka, Y Mochizuki
THEOCHEM-JOURNAL OF MOLECULAR STRUCTURE451
(
1-2
)
61
-
71
1998年9月
-
Precise control of pn-junction profiles for GaN-based LD structures using GaN substrates with low dislocation densities
査読有り
N Kuroda, C Sasaoka, A Kimura, A Usui, Y Mochizuki
JOURNAL OF CRYSTAL GROWTH189
551
-
555
1998年6月
-
Theoretical investigation on the GaH molecule and its positive ion
査読有り
Y Mochizuki, K Tanaka
THEORETICAL CHEMISTRY ACCOUNTS99
(
2
)
88
-
94
1998年4月
-
Determination of valence band splitting parameters in GaN
査読有り
AA Yamaguchi, Y Mochizuki, H Sunakawa, A Usui
JOURNAL OF APPLIED PHYSICS83
(
8
)
4542
-
4544
1998年4月
-
Uniaxial stress effects on valence band structures of GaN
査読有り
AA Yamaguchi, Y Mochizuki, C Sasaoka, A Kimura, M Nido, A Usui
NITRIDE SEMICONDUCTORS482
893
-
898
1998年
-
A CSF-based multi-reference coupled pair approximation III. An application to F2, As2 and As+ 2
査読有り
Tanaka Kiyoshi, Mochizuki Yuji
Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)98
(
4
)
165
1998年
-
Program linkage method for using dummy arguments to link program having hierarchical structure
査読有り
Takada Toshikazu, Mochizuki Yuji
1997年10月
-
Computational study of the spectroscopic constants of the ground state of the As-2 molecule
査読有り
Y Mochizuki, K Tanaka
CHEMICAL PHYSICS LETTERS274
(
1-3
)
264
-
268
1997年8月
-
Reflectance spectroscopy on GaN films under uniaxial stress
査読有り
AA Yamaguchi, Y Mochizuki, C Sasaoka, A Kimura, M Nido, A Usui
APPLIED PHYSICS LETTERS71
(
3
)
374
-
376
1997年7月
-
Theoretical study of the surface reaction mechanism of GaN with HCl
査読有り
Y Okamoto, T Takada, Y Mochizuki
JAPANESE JOURNAL OF APPLIED PHYSICS PART 2-LETTERS & EXPRESS LETTERS35
(
12B
)
L1641
-
L1643
1996年12月
-
Generalized doubly symbolic formulation for integral-driven direct configuration interaction method
査読有り
Y Mochizuki, N Nishi, Y Hirahara, T Takada
THEORETICA CHIMICA ACTA93
(
4
)
211
-
233
1996年4月
-
Epitaxial growth method of semiconductor crystal and molecular beam epitaxy apparatus for the same
査読有り
Mochizuki Yuji, Usui Akira, Takada Toshikazu
1996年4月
-
Generalized doubly symbolic formulation for integral-driven direct configuration interaction method
Yuji Mochizuki, Naoki Nishi, Yukio Hirahara, Toshikazu Takada
Theoretical Chemistry Accounts93
(
4
)
211
-
233
1996年
-
Method for epitaxial growth of semiconductor crystal by using halogenide
査読有り
Mochizuki Yuji, Chiba Yoshie, Takada Toshikazu, Usui Akira
1995年11月
-
ON THE REACTION SCHEME FOR TI/TIN CHEMICAL-VAPOR-DEPOSITION (CVD) PROCESS USING TICL4
査読有り
Y MOCHIZUKI, Y OKAMOTO, A ISHITANI, K HIROSE, T TAKADA
JAPANESE JOURNAL OF APPLIED PHYSICS PART 2-LETTERS34
(
3A
)
L326
-
L329
1995年3月
-
THEORETICAL-STUDY ON THE DIRECT REACTION BETWEEN ASH3 AND SURFACE-ADSORBED GACL
査読有り
Y MOCHIZUKI, A USUI, S HANDA, T TAKADA
JOURNAL OF CRYSTAL GROWTH148
(
1-2
)
96
-
105
1995年2月
-
THEORETICAL-STUDIES ON THE CHLORIDE ALE PROCESS
査読有り
Y MOCHIZUKI, T TAKADA, A USUI
APPLIED SURFACE SCIENCE82-3
200
-
207
1994年12月
-
THEORETICAL-STUDY OF AS2 DESORPTION FROM THE GA DANGLING-BOND SITE
査読有り
Y MOCHIZUKI, T TAKADA, C SASAOKA, A USUI, E MIYOSHI, Y SAKAI
PHYSICAL REVIEW B49
(
7
)
4658
-
4667
1994年2月
-
THEORETICAL-STUDY OF THE CL DESORPTION REACTION INDUCED BY H-2 IN THE CHLORIDE ATOMIC LAYER EPITAXY
査読有り
Y MOCHIZUKI, T TAKADA, T SAKUMA, S HANDA, C SASAOKA, A USUI
JOURNAL OF CRYSTAL GROWTH135
(
1-2
)
259
-
268
1994年1月
-
The combination of computational techniques such as computer graphics (CG), molecular dynamics (MD) and quantum chemistry (QC) methods are demonstrated to be effective for investigating the dynamics and formation of ordered metal species in zeolite pores.
査読有り
Mochizuki Y, Takada T, Usui A
Applied Surface Science82
(
83
)
543
1994年
-
Theoretical Studies on the Dielectric Breakdown of the SiO_2 Thin Films
査読有り
YOKOZAWA Ayumi, OHTA Noriko, MOCHIZUKI Yuji, ISHITANI Akihiko, TAKADA Toshikazu
Science reports of the Research Institutes, Tohoku University. Ser. A, Physics, chemistry and metallurgy39
(
1
)
81
-
84
1994年
-
THEORETICAL-STUDY OF THE GALLIUM CHLORIDE MOLECULE AND ITS INTERACTION WITH ARSENIC DANGLING BONDS
査読有り
Y MOCHIZUKI, T TAKADA, A USUI
PHYSICAL REVIEW B47
(
20
)
13420
-
13431
1993年5月
-
NEW CONCERTED MECHANISM OF THE CL-REMOVAL REACTION INDUCED BY H-2 IN CHLORIDE ATOMIC LAYER EPITAXY
査読有り
Y MOCHIZUKI, T TAKADA, A USUI
JAPANESE JOURNAL OF APPLIED PHYSICS PART 2-LETTERS32
(
2A
)
L197
-
L199
1993年2月
-
THEORETICAL-STUDIES ON THE ALE PROCESS OF GAAS CRYSTALS
査読有り
Y MOCHIZUKI, T TAKADA
NEC RESEARCH & DEVELOPMENT33
(
3
)
518
-
531
1992年7月
-
ELECTRONIC-STRUCTURE OF LOWER SINGLET-STATES OF BINUCLEAR COPPER-ACETATE MONOHYDRATE
査読有り
K OGASAWARA, Y MOCHIZUKI, T NORO, K TANAKA
CANADIAN JOURNAL OF CHEMISTRY-REVUE CANADIENNE DE CHIMIE70
(
2
)
393
-
398
1992年2月
-
A THEORETICAL-STUDY OF THE CUOH MOLECULE
査読有り
Y MOCHIZUKI, T TAKADA, A MURAKAMI
CHEMICAL PHYSICS LETTERS185
(
5-6
)
535
-
543
1991年10月
-
ELECTRONIC-STRUCTURE OF THE LINEAR FORM OF OCUO
査読有り
Y MOCHIZUKI, K TANAKA, H KASHIWAGI
CHEMICAL PHYSICS151
(
1
)
11
-
20
1991年3月
-
A THEORETICAL-STUDY OF THE BENT FORM OF CUO2
査読有り
Y MOCHIZUKI, U NAGASHIMA, S YAMAMOTO, H KASHIWAGI
CHEMICAL PHYSICS LETTERS164
(
2-3
)
225
-
230
1989年12月
-
ELECTRONIC-STRUCTURE OF CO ADSORBED ON SMALL CU CLUSTERS - THEORETICAL-STUDY ON EXCITED-STATES
査読有り
Y MOCHIZUKI, K TANAKA, K OHNO, H TATEWAKI
PHYSICAL REVIEW B39
(
16
)
11907
-
11913
1989年6月
-
ABINITIO CAS SCF/MRSDCI STUDY OF THE CUCH2 CLUSTER
査読有り
Y MOCHIZUKI, K TANAKA, K OHNO, H TATEWAKI, S YAMAMOTO
CHEMICAL PHYSICS LETTERS152
(
6
)
457
-
463
1988年11月
-
Theoretical Study of the Electronic Structure of CO Adsorbed on Small Cu Clusters
査読有り
Tanaka K, Mochizuki Y, Kawaguchi T, Ohno K, Tatewaki H
Microclusters
82
1987年
-
散逸粒子動力学(DPD)プログラムCAMUSの新規開発と性能評価
査読有り
土居英男, 齊藤天菜, 奥脇弘次, 内藤貴充, 望月祐志
J. Comp. Chem. Jpn.16
126
-
128
-
Structure-based drug designを指向した新規フラグメント分割法に基づく4体補正フラグメント分子軌道(FMO4)計算
渡邉千鶴, 福澤薫, 沖山佳生, 望月祐志, 塚本貴志, 加藤昭史, 田中成典, 中野達也
CBI学会誌1
42
-
46
-
AMOSSWEB: ab initio molecular orbital calculation service system in the world-wide web environment
査読有り
Mochizukia Yuji, Yamamotob Akinori, Hiraharab Yukio, Okamotob Naoki, Nishizawab Kaori, Okamotoa Yasuharu, Handab Susumu, Sakumab Toshihiro, Nakadab Hiroshi, Sanoa Tohru, o
-
Summary of this category
査読有り
Dumitrache A, Frunzulica F, Ionescu TC, c{C } }ekinmez Abdulkerim, Karaosmano{\u{g } }lu Bari{\c{s } }can, Erg{\"u}l, O}zg{\"u}r, Komeiji Yuto, Mochizuki Yuji, Nakano Tatsuya, Mori Hirotoshi