Kazuo Kitaura

According to our database, Kazuo Kitaura authored at least 17 papers between 2001 and 2011.

Collaborative distances:

• Dijkstra number of five.
• Erdős number of four.

2011

Importance of CH/π hydrogen bonds in recognition of the core motif in proline-recognition domains: An <i>Ab initio</i> fragment molecular orbital study.

Tomonaga Ozawa, Kosuke Okazaki, Kazuo Kitaura

J. Comput. Chem., 2011

2010

SDOVS: A solvent dipole ordering-based method for virtual screening.

Katsumi Murata, Naoya Nagata, Isao Nakanishi, Kazuo Kitaura

J. Comput. Chem., 2010

Ligand shape emerges in solvent dipole ordering region at ligand binding site of protein.

Katsumi Murata, Naoya Nagata, Isao Nakanishi, Kazuo Kitaura

J. Comput. Chem., 2010

Energy gradients in combined fragment molecular orbital and polarizable continuum model (FMO/PCM) calculation.

Hui Li, Dmitri G. Fedorov, Takeshi Nagata, Kazuo Kitaura, Jan H. Jensen, Mark S. Gordon

J. Comput. Chem., 2010

Fragment molecular orbital study of the electronic excitations in the photosynthetic reaction center of <i>Blastochloris viridis</i>.

Tsutomu Ikegami, Toyokazu Ishida, Dmitri G. Fedorov, Kazuo Kitaura, Yuichi Inadomi, Hiroaki Umeda, Mitsuo Yokokawa, Satoshi Sekiguchi

J. Comput. Chem., 2010

2009

Binding Free Energy Calculations of Adenosine Deaminase Inhibitor and the Effect of Methyl Substitution in Inhibitors.

Takahiro Kosugi, Isao Nakanishi, Kazuo Kitaura

J. Chem. Inf. Model., 2009

Amide-pi interactions between formamide and benzene.

Yumi N. Imai, Yoshihisa Inoue, Isao Nakanishi, Kazuo Kitaura

J. Comput. Chem., 2009

2008

Polarizable continuum model with the fragment molecular orbital-based time-dependent density functional theory.

Mahito Chiba, Dmitri G. Fedorov, Kazuo Kitaura

J. Comput. Chem., 2008

2007

Change in a protein's electronic structure induced by an explicit solvent: An <i>ab initio</i> fragment molecular orbital study of ubiquitin.

Yuto Komeiji, Toyokazu Ishida, Dmitri G. Fedorov, Kazuo Kitaura

J. Comput. Chem., 2007

Pair interaction energy decomposition analysis.

Dmitri G. Fedorov, Kazuo Kitaura

J. Comput. Chem., 2007

Accuracy of the three-body fragment molecular orbital method applied to Møller-Plesset perturbation theory.

Dmitri G. Fedorov, Kazuya Ishimura, Toyokazu Ishida, Kazuo Kitaura, Peter Pulay, Shigeru Nagase

J. Comput. Chem., 2007

2006

The polarizable continuum model (PCM) interfaced with the fragment molecular orbital method (FMO).

Dmitri G. Fedorov, Kazuo Kitaura, Hui Li, Jan H. Jensen, Mark S. Gordon

J. Comput. Chem., 2006

2005

<i>Ab initio</i> quantum mechanical study of the binding energies of human estrogen receptor with its ligands: An application of fragment molecular orbital method.

Kaori Fukuzawa, Kazuo Kitaura, Masami Uebayasi, Kotoko Nakata, Tsuguchika Kaminuma, Tatsuya Nakano

J. Comput. Chem., 2005

Ab initio fragment molecular orbital (FMO) method applied to analysis of the ligand-protein interaction in a pheromone-binding protein.

Tadashi Nemoto, Dmitri G. Fedorov, Masami Uebayasi, Kenji Kanazawa, Kazuo Kitaura, Yuto Komeiji

Comput. Biol. Chem., 2005

Full Electron Calculation Beyond 20, 000 Atoms: Ground Electronic State of Photosynthetic Proteins.

Tsutomu Ikegami, Toyokazu Ishida, Dmitri G. Fedorov, Kazuo Kitaura, Yuichi Inadomi, Hiroaki Umeda, Mitsuo Yokokawa, Satoshi Sekiguchi

Proceedings of the ACM/IEEE SC2005 Conference on High Performance Networking and Computing, 2005

2004

A new hierarchical parallelization scheme: Generalized distributed data interface (GDDI), and an application to the fragment molecular orbital method (FMO).

Dmitri G. Fedorov, Ryan M. Olson, Kazuo Kitaura, Mark S. Gordon, Shiro Koseki

J. Comput. Chem., 2004

2001

Increased Efficiency of Parallel Calculations of Fragment Molecular Orbitals by Using Fine-Grained Parallelization on a HITACHI SR8000 Supercomputer.

Yuichi Inadomi, Tatsuya Nakano, Kazuo Kitaura, Umpei Nagashima

Proceedings of the High-Performance Computing and Networking, 9th International Conference, 2001