 | 2008 |
| 10 |  | Mahito Chiba,
Dmitri G. Fedorov,
Kazuo Kitaura:
Polarizable continuum model with the fragment molecular orbital-based time-dependent density functional theory.
Journal of Computational Chemistry 29(16): 2667-2676 (2008) |
| 2007 |
| 9 |  | Dmitri G. Fedorov,
Kazuo Kitaura:
Pair interaction energy decomposition analysis.
Journal of Computational Chemistry 28(1): 222-237 (2007) |
| 8 |  | 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.
Journal of Computational Chemistry 28(10): 1750-1762 (2007) |
| 7 |  | 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.
Journal of Computational Chemistry 28(9): 1476-1484 (2007) |
| 2006 |
| 6 |  | 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).
Journal of Computational Chemistry 27(8): 976-985 (2006) |
| 2005 |
| 5 |  | 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 |
| 4 |  | 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.
Computational Biology and Chemistry 29(6): 434-439 (2005) |
| 3 |  | 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.
Journal of Computational Chemistry 26(1): 1-10 (2005) |
| 2004 |
| 2 |  | 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).
Journal of Computational Chemistry 25(6): 872-880 (2004) |
| 2001 |
| 1 |  | 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 |