Dmitri G. Fedorov

24 papers A 2Journal 20Unranked 1
YearRankTypeTitle / Venue / Authors
2026 J jnl
Noncovalent Interactions in Solvated Proteins and Protein Crystals Studied with the Fragment Molecular Orbital Method.
J. Chem. Inf. Model.
Dmitri G. Fedorov, Katarzyna J. Zator, Julia Contreras-García, Seiji Mori
2024 J jnl
Effect of Direct and Water-Mediated Interactions on the Identification of Hotspots in Biomolecular Complexes with Multiple Subsystems.
J. Chem. Inf. Model.
Vladimír Sládek, Polina V. Artiushenko, Dmitri G. Fedorov
2024 J jnl
Use of caps in the auxiliary basis set formulation of the fragment molecular orbital method.
J. Comput. Chem.
Dmitri G. Fedorov
2023 — book
Complete Guide to the Fragment Molecular Orbital Method in GAMESS - From One Atom to a Million, at your Service
Complete Guide to the Fragment Molecular Orbital Method in GAMESS
Dmitri G. Fedorov
2022 J jnl
Hotspot Identification and Drug Design of Protein-Protein Interaction Modulators Using the Fragment Molecular Orbital Method.
J. Chem. Inf. Model.
Stefania Monteleone, Dmitri G. Fedorov, Andrea Townsend-Nicholson, Michelle Southey, Michael J. Bodkin, Alexander Heifetz
2022 J jnl
Polarization energies in the fragment molecular orbital method.
J. Comput. Chem.
Dmitri G. Fedorov
2019 J jnl
A systematic study of minima in alanine dipeptide.
J. Comput. Chem.
Vladimir A. Mironov, Yuri Alexeev, Vikram Khipple Mulligan, Dmitri G. Fedorov
2018 J jnl
Analytic second derivatives for the efficient electrostatic embedding in the fragment molecular orbital method.
J. Comput. Chem.
Hiroya Nakata, Dmitri G. Fedorov
2018 J jnl
Implementation of replica-exchange umbrella sampling in GAMESS.
Comput. Phys. Commun.
Shingo Ito, Dmitri G. Fedorov, Yuko Okamoto, Stephan Irle
2017 J jnl
Rapid and accurate assessment of GPCR-ligand interactions Using the fragment molecular orbital-based density-functional tight-binding method.
J. Comput. Chem.
Iñaki Morao, Dmitri G. Fedorov, Roger Robinson, Michelle Southey, Andrea Townsend-Nicholson, Michael J. Bodkin, Alexander Heifetz
2017 J jnl
Three-body expansion of the fragment molecular orbital method combined with density-functional tight-binding.
J. Comput. Chem.
Yoshio Nishimoto, Dmitri G. Fedorov
2016 J jnl
The Fragment Molecular Orbital Method Reveals New Insight into the Chemical Nature of GPCR-Ligand Interactions.
J. Chem. Inf. Model.
Alexander Heifetz, Ewa I. Chudyk, Laura Gleave, Matteo Aldeghi, Vadim Cherezov, Dmitri G. Fedorov, Philip C. Biggin, Michael J. Bodkin
2014 — conf
Marine Biodiversity Classification Using Dropout Regularization.
CVAUI@ICPR
Amir M. Rahimi, Robert J. Miller, Dmitri G. Fedorov, Santhoshkumar Sunderrajan, B. M. Doheny, H. M. Page, Bangalore S. Manjunath
2012 A conf
Heuristic static load-balancing algorithm applied to the fragment molecular orbital method.
SC
Yuri Alexeev, Ashutosh Mahajan, Sven Leyffer, Graham Fletcher, Dmitri G. Fedorov
2010 J jnl
Energy gradients in combined fragment molecular orbital and polarizable continuum model (FMO/PCM) calculation.
J. Comput. Chem.
Hui Li, Dmitri G. Fedorov, Takeshi Nagata, Kazuo Kitaura, Jan H. Jensen, Mark S. Gordon
2010 J jnl
Fragment molecular orbital study of the electronic excitations in the photosynthetic reaction center of
J. Comput. Chem.
Tsutomu Ikegami, Toyokazu Ishida, Dmitri G. Fedorov, Kazuo Kitaura, Yuichi Inadomi, Hiroaki Umeda, Mitsuo Yokokawa, Satoshi Sekiguchi
2008 J jnl
Polarizable continuum model with the fragment molecular orbital-based time-dependent density functional theory.
J. Comput. Chem.
Mahito Chiba, Dmitri G. Fedorov, Kazuo Kitaura
2007 J jnl
Accuracy of the three-body fragment molecular orbital method applied to Møller-Plesset perturbation theory.
J. Comput. Chem.
Dmitri G. Fedorov, Kazuya Ishimura, Toyokazu Ishida, Kazuo Kitaura, Peter Pulay, Shigeru Nagase
2007 J jnl
Change in a protein's electronic structure induced by an explicit solvent: An
J. Comput. Chem.
Yuto Komeiji, Toyokazu Ishida, Dmitri G. Fedorov, Kazuo Kitaura
2007 J jnl
Pair interaction energy decomposition analysis.
J. Comput. Chem.
Dmitri G. Fedorov, Kazuo Kitaura
2006 J jnl
The polarizable continuum model (PCM) interfaced with the fragment molecular orbital method (FMO).
J. Comput. Chem.
Dmitri G. Fedorov, Kazuo Kitaura, Hui Li, Jan H. Jensen, Mark S. Gordon
2005 J jnl
Ab initio fragment molecular orbital (FMO) method applied to analysis of the ligand-protein interaction in a pheromone-binding protein.
Comput. Biol. Chem.
Tadashi Nemoto, Dmitri G. Fedorov, Masami Uebayasi, Kenji Kanazawa, Kazuo Kitaura, Yuto Komeiji
2005 A conf
Full Electron Calculation Beyond 20, 000 Atoms: Ground Electronic State of Photosynthetic Proteins.
SC
Tsutomu Ikegami, Toyokazu Ishida, Dmitri G. Fedorov, Kazuo Kitaura, Yuichi Inadomi, Hiroaki Umeda, Mitsuo Yokokawa, Satoshi Sekiguchi
2004 J jnl
A new hierarchical parallelization scheme: Generalized distributed data interface (GDDI), and an application to the fragment molecular orbital method (FMO).
J. Comput. Chem.
Dmitri G. Fedorov, Ryan M. Olson, Kazuo Kitaura, Mark S. Gordon, Shiro Koseki