2008 |
9 | EE | 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 |
8 | EE | Dmitri G. Fedorov,
Kazuo Kitaura:
Pair interaction energy decomposition analysis.
Journal of Computational Chemistry 28(1): 222-237 (2007) |
7 | EE | 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) |
6 | EE | 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 |
5 | EE | B. S. Manjunath,
Baris Sumengen,
Zhiqiang Bi,
Jiyun Byun,
Motaz A. El Saban,
Dmitri G. Fedorov,
Nath Vu:
Towards automated bioimage analysis: from features to semantics.
ISBI 2006: 255-258 |
4 | EE | 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 |
3 | EE | 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 |
2 | EE | 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) |
2004 |
1 | EE | 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) |