北浦和夫 (KITAURA KAZUO) - マイポータル

基本情報

所属: 神戸大学大学院システム情報学研究科計算科学専攻特命教授

学位: 理学博士(大阪市立大学)
理学修士(大阪市立大学)

J-GLOBAL ID: 201301073440651966
researchmap会員ID: 7000004231

学歴

- 1976年3月

大阪市立大学大学院理学研究科博士課程化学専攻修了

論文

Analytic second derivative of the energy for density functional theory based on the three-body fragment molecular orbital method

Hiroya Nakata, Dmitri G. Fedorov, Federico Zahariev, Michael W. Schmidt, Kazuo Kitaura, Mark S. Gordon, Shinichiro Nakamura

JOURNAL OF CHEMICAL PHYSICS 142(12) 124101 2015年3月査読有り
Efficient Molecular Dynamics Simulations of Multiple Radical Center Systems Based on the Fragment Molecular Orbital Method

Hiroya Nakata, Michael W. Schmidt, Dmitri G. Fedorov, Kazuo Kitaura, Shinichiro Nakamura, Mark S. Gordon

JOURNAL OF PHYSICAL CHEMISTRY A 118(41) 9762-9771 2014年10月査読有り
The Use of Many-Body Expansions and Geometry Optimizations in Fragment-Based Methods

Dmitri G. Fedorov, Naoya Asada, Isao Nakanishi, Kazuo Kitaura

ACCOUNTS OF CHEMICAL RESEARCH 47(9) 2846-2856 2014年9月査読有り招待有り
Simulations of Raman Spectra Using the Fragment Molecular Orbital Method

Hiroya Nakata, Dmitri G. Fedorov, Satoshi Yokojima, Kazuo Kitaura, Shinichiro Nakamura

JOURNAL OF CHEMICAL THEORY AND COMPUTATION 10(9) 3689-3698 2014年9月査読有り
Efficient vibrational analysis for unrestricted Hartree-Fock based on the fragment molecular orbital method

Hiroya Nakata, Dmitri G. Fedorov, Satoshi Yokojima, Kazuo Kitaura, Shinichiro Nakamura

CHEMICAL PHYSICS LETTERS 603 67-74 2014年5月査読有り
Unrestricted density functional theory based on the fragment molecular orbital method for the ground and excited state calculations of large systems

Hiroya Nakata, Dmitri G. Fedorov, Satoshi Yokojima, Kazuo Kitaura, Minoru Sakurai, Shinichiro Nakamura

JOURNAL OF CHEMICAL PHYSICS 140(14) 事番号: 144101 2014年4月査読有り
Use of an auxiliary basis set to describe the polarization in the fragment molecular orbital method

Dmitri G. Fedorov, Kazuo Kitaura

CHEMICAL PHYSICS LETTERS 597 99-105 2014年3月査読有り
Derivatives of the approximated electrostatic potentials in unrestricted Hartree-Fock based on the fragment molecular orbital method and an application to polymer radicals

Hiroya Nakata, Dmitri G. Fedorov, Satoshi Yokojima, Kazuo Kitaura, Shinichiro Nakamura

THEORETICAL CHEMISTRY ACCOUNTS 133(5) 記事番号:1477 2014年3月査読有り
Octahedral point-charge model and its application to fragment molecular orbital calculations of chemical shifts

Qi Gao, Satoshi Yokojima, Dmitri G. Fedorov, Kazuo Kitaura, Minoru Sakurai, Shinichiro Nakamura

CHEMICAL PHYSICS LETTERS 593 165-173 2014年2月査読有り
Analytic second derivatives of the energy in the fragment molecular orbital method

Hiroya Nakata, Takeshi Nagata, Dmitri G. Fedorov, Satoshi Yokojima, Kazuo Kitaura, Shinichiro Nakamura

JOURNAL OF CHEMICAL PHYSICS 138(16) 記事番号:164103 2013年4月査読有り
Open-shell pair interaction energy decomposition analysis (PIEDA): Formulation and application to the hydrogen abstraction in tripeptides

Mandy C. Green, Dmitri G. Fedorov, Kazuo Kitaura, Joseph S. Francisco, Lyudmila V. Slipchenko

JOURNAL OF CHEMICAL PHYSICS 138(7) 記事番号:074111 2013年2月査読有り
An Efficient Method to Evaluate Intermolecular Interaction Energies in Large Systems Using Overlapping Multicenter ONIOM and the Fragment Molecular Orbital Method

Naoya Asada, Dmitri G. Fedorov, Kazuo Kitaura, Isao Nakanishi, Kenneth M. Merz

JOURNAL OF PHYSICAL CHEMISTRY LETTERS 3(18) 2604-2610 2012年9月査読有り
Analysis of Solute-Solvent Interactions in the Fragment Molecular Orbital Method Interfaced with Effective Fragment Potentials: Theory and Application to a Solvated Griffithsin-Carbohydrate Complex

Takeshi Nagata, Dmitri G. Fedorov, Toshihiko Sawada, Kazuo Kitaura

JOURNAL OF PHYSICAL CHEMISTRY A 116(36) 9088-9099 2012年9月査読有り
Analytic gradient for the embedding potential with approximations in the fragment molecular orbital method

Takeshi Nagata, Dmitri G. Fedorov, Kazuo Kitaura

CHEMICAL PHYSICS LETTERS 544 87-93 2012年8月査読有り
Unrestricted Hartree-Fock based on the fragment molecular orbital method: Energy and its analytic gradient

Hiroya Nakata, Dmitri G. Fedorov, Takeshi Nagata, Satoshi Yokojima, Koji Ogata, Kazuo Kitaura, Shinichiro Nakamura

JOURNAL OF CHEMICAL PHYSICS 137(4) 044110-12 2012年7月査読有り
Analytic gradient for second order Moller-Plesset perturbation theory with the polarizable continuum model based on the fragment molecular orbital method

Takeshi Nagata, Dmitri G. Fedorov, Hui Li, Kazuo Kitaura

JOURNAL OF CHEMICAL PHYSICS 136(20) 204112-14 2012年5月査読有り
Structure-Based Design Of Novel Potent Protein Kinase CK2 (CK2) Inhibitors with Phenyl-azole Scaffolds

Zengye Hou, Isao Nakanishi, Takayoshi Kinoshita, Yoshinori Takei, Misato Yasue, Ryosuke Misu, Yamato Suzuki, Shinya Nakamura, Tatsuhide Kure, Hiroald Ohno …

JOURNAL OF MEDICINAL CHEMISTRY 55(6) 2899-2903 2012年3月査読有り
Exploring chemistry with the fragment molecular orbital method

Dmitri G. Fedorov, Takeshi Nagata, Kazuo Kitaura

PHYSICAL CHEMISTRY CHEMICAL PHYSICS 14(21) 7562-7577 2012年査読有り

講演・口頭発表等

Quantum Mechanical Calculation of Proteins Using the Fragment Molecular Orbital Method

KITAURA Kazuo

Symposium on Molecular Science and Synthesis of Functional Molecules for Mext Generation 2014年3月招待有り
Analitic second derivatives in the fragment molecular orbital method

KITAURA Kazuo

Japan-Czech-Slovakia (JCS) International Symposium on Theoretical Chemistry 2013年12月招待有り
タンパク質のリガンド結合における特徴的非結合相互作用

北浦和夫

日本物理学会第68回年次大会（2013） 2013年3月招待有り
大規模分子系の量子化学計算

北浦和夫

コンピュテーショナル・マテリアルズ・デザインワークショップ 2013年3月招待有り
Large Scale Quantum Chemical Calculations on Biomolecule

北浦和夫

Conference on Computational Physics (2013) 2013年招待有り
タンパク質の量子化学計算

北浦和夫

第6回分子科学討論会 (2012) 2012年9月招待有り
Calculations of Binding Free Energy Between Protein and Ligand Using the Fragment Molecular Orbital Method

北浦和夫

JST International Symposium on Multi-scale Simulation of Condensed-phase Reacting Systems (2012) 2012年招待有り