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ORCIDKazuo Kitaura
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2010 – 2019
- 2011
[j15]Tomonaga Ozawa, Kosuke Okazaki, Kazuo Kitaura:
Importance of CH/π hydrogen bonds in recognition of the core motif in proline-recognition domains: An Ab initio fragment molecular orbital study. J. Comput. Chem. 32(13): 2774-2782 (2011)- 2010
- [j14]Tsutomu Ikegami, Toyokazu Ishida, Dmitri G. Fedorov, Kazuo Kitaura, Yuichi Inadomi, Hiroaki Umeda, Mitsuo Yokokawa
, Satoshi Sekiguchi:
Fragment molecular orbital study of the electronic excitations in the photosynthetic reaction center of Blastochloris viridis. J. Comput. Chem. 31(2): 447-454 (2010) - [j13]Hui Li, Dmitri G. Fedorov, Takeshi Nagata, Kazuo Kitaura, Jan H. Jensen, Mark S. Gordon:
Energy gradients in combined fragment molecular orbital and polarizable continuum model (FMO/PCM) calculation. J. Comput. Chem. 31(4): 778-790 (2010) - [j12]Katsumi Murata, Naoya Nagata, Isao Nakanishi, Kazuo Kitaura:
Ligand shape emerges in solvent dipole ordering region at ligand binding site of protein. J. Comput. Chem. 31(4): 791-796 (2010) - [j11]Katsumi Murata, Naoya Nagata, Isao Nakanishi, Kazuo Kitaura:
SDOVS: A solvent dipole ordering-based method for virtual screening. J. Comput. Chem. 31(15): 2714-2722 (2010)
2000 – 2009
- 2009
- [j10]Yumi N. Imai, Yoshihisa Inoue, Isao Nakanishi, Kazuo Kitaura:
Amide-pi interactions between formamide and benzene. J. Comput. Chem. 30(14): 2267-2276 (2009) - [j9]Takahiro Kosugi, Isao Nakanishi, Kazuo Kitaura:
Binding Free Energy Calculations of Adenosine Deaminase Inhibitor and the Effect of Methyl Substitution in Inhibitors. J. Chem. Inf. Model. 49(3): 615-622 (2009) - 2008
- [j8]Mahito Chiba, Dmitri G. Fedorov, Kazuo Kitaura:
Polarizable continuum model with the fragment molecular orbital-based time-dependent density functional theory. J. Comput. Chem. 29(16): 2667-2676 (2008) - 2007
- [j7]Dmitri G. Fedorov, Kazuo Kitaura:
Pair interaction energy decomposition analysis. J. Comput. Chem. 28(1): 222-237 (2007) - [j6]Dmitri G. Fedorov, Kazuya Ishimura, Toyokazu Ishida, Kazuo Kitaura, Peter Pulay, Shigeru Nagase:
Accuracy of the three-body fragment molecular orbital method applied to Møller-Plesset perturbation theory. J. Comput. Chem. 28(9): 1476-1484 (2007) - [j5]Yuto Komeiji, Toyokazu Ishida, Dmitri G. Fedorov, Kazuo Kitaura:
Change in a protein's electronic structure induced by an explicit solvent: An ab initio fragment molecular orbital study of ubiquitin. J. Comput. Chem. 28(10): 1750-1762 (2007) - 2006
- [j4]Dmitri G. Fedorov, Kazuo Kitaura, Hui Li, Jan H. Jensen, Mark S. Gordon:
The polarizable continuum model (PCM) interfaced with the fragment molecular orbital method (FMO). J. Comput. Chem. 27(8): 976-985 (2006) - 2005
- [j3]Tadashi Nemoto, Dmitri G. Fedorov, Masami Uebayasi, Kenji Kanazawa, Kazuo Kitaura, Yuto Komeiji:
Ab initio fragment molecular orbital (FMO) method applied to analysis of the ligand-protein interaction in a pheromone-binding protein. Comput. Biol. Chem. 29(6): 434-439 (2005) - [j2]Kaori Fukuzawa, Kazuo Kitaura, Masami Uebayasi, Kotoko Nakata, Tsuguchika Kaminuma, Tatsuya Nakano:
Ab initio quantum mechanical study of the binding energies of human estrogen receptor with its ligands: An application of fragment molecular orbital method. J. Comput. Chem. 26(1): 1-10 (2005) - [c2]Tsutomu Ikegami, Toyokazu Ishida, Dmitri G. Fedorov, Kazuo Kitaura, Yuichi Inadomi, Hiroaki Umeda, Mitsuo Yokokawa, Satoshi Sekiguchi:
Full Electron Calculation Beyond 20, 000 Atoms: Ground Electronic State of Photosynthetic Proteins. SC 2005: 10 - 2004
- [j1]Dmitri G. Fedorov, Ryan M. Olson, Kazuo Kitaura, Mark S. Gordon, Shiro Koseki:
A new hierarchical parallelization scheme: Generalized distributed data interface (GDDI), and an application to the fragment molecular orbital method (FMO). J. Comput. Chem. 25(6): 872-880 (2004) - 2001
- [c1]Yuichi Inadomi, Tatsuya Nakano, Kazuo Kitaura, Umpei Nagashima:
Increased Efficiency of Parallel Calculations of Fragment Molecular Orbitals by Using Fine-Grained Parallelization on a HITACHI SR8000 Supercomputer. HPCN Europe 2001: 569-572
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