Kazuo Kitaura

16 papers A 1Journal 14Unranked 1
YearRankTypeTitle / Venue / Authors
2011 J jnl
Importance of CH/π hydrogen bonds in recognition of the core motif in proline-recognition domains: An
J. Comput. Chem.
Tomonaga Ozawa, Kosuke Okazaki, Kazuo Kitaura
2010 J jnl
Energy gradients in combined fragment molecular orbital and polarizable continuum model (FMO/PCM) calculation.
J. Comput. Chem.
Hui Li, Dmitri G. Fedorov, Takeshi Nagata, Kazuo Kitaura, Jan H. Jensen, Mark S. Gordon
2010 J jnl
Fragment molecular orbital study of the electronic excitations in the photosynthetic reaction center of
J. Comput. Chem.
Tsutomu Ikegami, Toyokazu Ishida, Dmitri G. Fedorov, Kazuo Kitaura, Yuichi Inadomi, Hiroaki Umeda, Mitsuo Yokokawa, Satoshi Sekiguchi
2010 J jnl
Ligand shape emerges in solvent dipole ordering region at ligand binding site of protein.
J. Comput. Chem.
Katsumi Murata, Naoya Nagata, Isao Nakanishi, Kazuo Kitaura
2010 J jnl
SDOVS: A solvent dipole ordering-based method for virtual screening.
J. Comput. Chem.
Katsumi Murata, Naoya Nagata, Isao Nakanishi, Kazuo Kitaura
2009 J jnl
Amide-pi interactions between formamide and benzene.
J. Comput. Chem.
Yumi N. Imai, Yoshihisa Inoue, Isao Nakanishi, Kazuo Kitaura
2009 J jnl
Binding Free Energy Calculations of Adenosine Deaminase Inhibitor and the Effect of Methyl Substitution in Inhibitors.
J. Chem. Inf. Model.
Takahiro Kosugi, Isao Nakanishi, Kazuo Kitaura
2008 J jnl
Polarizable continuum model with the fragment molecular orbital-based time-dependent density functional theory.
J. Comput. Chem.
Mahito Chiba, Dmitri G. Fedorov, Kazuo Kitaura
2007 J jnl
Accuracy of the three-body fragment molecular orbital method applied to Møller-Plesset perturbation theory.
J. Comput. Chem.
Dmitri G. Fedorov, Kazuya Ishimura, Toyokazu Ishida, Kazuo Kitaura, Peter Pulay, Shigeru Nagase
2007 J jnl
Change in a protein's electronic structure induced by an explicit solvent: An
J. Comput. Chem.
Yuto Komeiji, Toyokazu Ishida, Dmitri G. Fedorov, Kazuo Kitaura
2007 J jnl
Pair interaction energy decomposition analysis.
J. Comput. Chem.
Dmitri G. Fedorov, Kazuo Kitaura
2006 J jnl
The polarizable continuum model (PCM) interfaced with the fragment molecular orbital method (FMO).
J. Comput. Chem.
Dmitri G. Fedorov, Kazuo Kitaura, Hui Li, Jan H. Jensen, Mark S. Gordon
2005 J jnl
Ab initio fragment molecular orbital (FMO) method applied to analysis of the ligand-protein interaction in a pheromone-binding protein.
Comput. Biol. Chem.
Tadashi Nemoto, Dmitri G. Fedorov, Masami Uebayasi, Kenji Kanazawa, Kazuo Kitaura, Yuto Komeiji
2005 A conf
Full Electron Calculation Beyond 20, 000 Atoms: Ground Electronic State of Photosynthetic Proteins.
SC
Tsutomu Ikegami, Toyokazu Ishida, Dmitri G. Fedorov, Kazuo Kitaura, Yuichi Inadomi, Hiroaki Umeda, Mitsuo Yokokawa, Satoshi Sekiguchi
2004 J jnl
A new hierarchical parallelization scheme: Generalized distributed data interface (GDDI), and an application to the fragment molecular orbital method (FMO).
J. Comput. Chem.
Dmitri G. Fedorov, Ryan M. Olson, Kazuo Kitaura, Mark S. Gordon, Shiro Koseki
2001 — conf
Increased Efficiency of Parallel Calculations of Fragment Molecular Orbitals by Using Fine-Grained Parallelization on a HITACHI SR8000 Supercomputer.
HPCN Europe
Yuichi Inadomi, Tatsuya Nakano, Kazuo Kitaura, Umpei Nagashima