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Dmitri G. Fedorov
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2020 – today
- 2024
- [j19]Dmitri G. Fedorov
:
Use of caps in the auxiliary basis set formulation of the fragment molecular orbital method. J. Comput. Chem. 45(18): 1540-1551 (2024) - [j18]Vladimír Sládek
Effect of Direct and Water-Mediated Interactions on the Identification of Hotspots in Biomolecular Complexes with Multiple Subsystems. J. Chem. Inf. Model. 64(19): 7602-7615 (2024) - 2023
- [b1]Dmitri G. Fedorov:
Complete Guide to the Fragment Molecular Orbital Method in GAMESS - From One Atom to a Million, at your Service. WorldScientific 2023, ISBN 9789811263620, pp. 1-328 - 2022
- [j17]Dmitri G. Fedorov
Polarization energies in the fragment molecular orbital method. J. Comput. Chem. 43(16): 1094-1103 (2022) - [j16]Stefania Monteleone, Dmitri G. Fedorov
Hotspot Identification and Drug Design of Protein-Protein Interaction Modulators Using the Fragment Molecular Orbital Method. J. Chem. Inf. Model. 62(16): 3784-3799 (2022)
2010 – 2019
- 2019
- [j15]Vladimir A. Mironov
A systematic study of minima in alanine dipeptide. J. Comput. Chem. 40(2): 297-309 (2019) - 2018
- [j14]Shingo Ito, Dmitri G. Fedorov, Yuko Okamoto, Stephan Irle:
Implementation of replica-exchange umbrella sampling in GAMESS. Comput. Phys. Commun. 228: 152-162 (2018) - [j13]Hiroya Nakata
Analytic second derivatives for the efficient electrostatic embedding in the fragment molecular orbital method. J. Comput. Chem. 39(25): 2039-2050 (2018) - 2017
- [j12]Yoshio Nishimoto
Three-body expansion of the fragment molecular orbital method combined with density-functional tight-binding. J. Comput. Chem. 38(7): 406-418 (2017) - [j11]Iñaki Morao, Dmitri G. Fedorov
Rapid and accurate assessment of GPCR-ligand interactions Using the fragment molecular orbital-based density-functional tight-binding method. J. Comput. Chem. 38(23): 1987-1990 (2017) - 2016
- [j10]Alexander Heifetz, Ewa I. Chudyk, Laura Gleave, Matteo Aldeghi
The Fragment Molecular Orbital Method Reveals New Insight into the Chemical Nature of GPCR-Ligand Interactions. J. Chem. Inf. Model. 56(1): 159-172 (2016) - 2014
- [c3]Amir M. Rahimi, Robert J. Miller, Dmitri G. Fedorov, Santhoshkumar Sunderrajan, B. M. Doheny, H. M. Page, Bangalore S. Manjunath:
Marine Biodiversity Classification Using Dropout Regularization. CVAUI@ICPR 2014: 80-87 - 2012
- [c2]Yuri Alexeev, Ashutosh Mahajan, Sven Leyffer
Heuristic static load-balancing algorithm applied to the fragment molecular orbital method. SC 2012: 56 - 2010
- [j9]Tsutomu Ikegami, Toyokazu Ishida, Dmitri G. Fedorov, Kazuo Kitaura, Yuichi Inadomi, Hiroaki Umeda, Mitsuo Yokokawa
Fragment molecular orbital study of the electronic excitations in the photosynthetic reaction center of Blastochloris viridis. J. Comput. Chem. 31(2): 447-454 (2010) - [j8]Hui Li, Dmitri G. Fedorov, Takeshi Nagata, Kazuo Kitaura, Jan H. Jensen
Energy gradients in combined fragment molecular orbital and polarizable continuum model (FMO/PCM) calculation. J. Comput. Chem. 31(4): 778-790 (2010)
2000 – 2009
- 2008
- [j7]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
- [j6]Dmitri G. Fedorov, Kazuo Kitaura:
Pair interaction energy decomposition analysis. J. Comput. Chem. 28(1): 222-237 (2007) - [j5]Dmitri G. Fedorov, Kazuya Ishimura
Accuracy of the three-body fragment molecular orbital method applied to Møller-Plesset perturbation theory. J. Comput. Chem. 28(9): 1476-1484 (2007) - [j4]Yuto Komeiji
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
- [j3]Dmitri G. Fedorov, Kazuo Kitaura, Hui Li, Jan H. Jensen
The polarizable continuum model (PCM) interfaced with the fragment molecular orbital method (FMO). J. Comput. Chem. 27(8): 976-985 (2006) - 2005
- [j2]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) - [c1]Tsutomu Ikegami, Toyokazu Ishida, Dmitri G. Fedorov, Kazuo Kitaura, Yuichi Inadomi, Hiroaki Umeda, Mitsuo Yokokawa
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)
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