Dmitri G. Fedorov

Publication Activity (10 Years)

Years Active: 2002-2024
Publications (10 Years): 9

Top Topics

Top Venues

J. Comput. Chem.

J. Chem. Inf. Model.

Comput. Phys. Commun.

Publications

Dmitri G. Fedorov
Use of caps in the auxiliary basis set formulation of the fragment molecular orbital method. J. Comput. Chem. 45 (18) (2024)
Stefania Monteleone, Dmitri G. Fedorov, Andrea Townsend-Nicholson, Michelle Southey, Michael Bodkin, Alexander Heifetz
Hotspot Identification and Drug Design of Protein-Protein Interaction Modulators Using the Fragment Molecular Orbital Method. J. Chem. Inf. Model. 62 (16) (2022)
Dmitri G. Fedorov
Polarization energies in the fragment molecular orbital method. J. Comput. Chem. 43 (16) (2022)
Vladimir Mironov, Yuri Alexeev, Vikram Khipple Mulligan, Dmitri G. Fedorov
A systematic study of minima in alanine dipeptide. J. Comput. Chem. 40 (2) (2019)
Hiroya Nakata, Dmitri G. Fedorov
Analytic second derivatives for the efficient electrostatic embedding in the fragment molecular orbital method. J. Comput. Chem. 39 (25) (2018)
Shingo Ito, Dmitri G. Fedorov, Yuko Okamoto, Stephan Irle
Implementation of replica-exchange umbrella sampling in GAMESS. Comput. Phys. Commun. 228 (2018)
Iñaki Morao, Dmitri G. Fedorov, Roger Robinson, Michelle Southey, Andrea Townsend-Nicholson, Michael J. Bodkin, Alexander Heifetz
Rapid and accurate assessment of GPCR-ligand interactions Using the fragment molecular orbital-based density-functional tight-binding method. J. Comput. Chem. 38 (23) (2017)
Yoshio Nishimoto, Dmitri G. Fedorov
Three-body expansion of the fragment molecular orbital method combined with density-functional tight-binding. J. Comput. Chem. 38 (7) (2017)
Alexander Heifetz, Ewa I. Chudyk, Laura Gleave, Matteo Aldeghi, Vadim Cherezov, Dmitri G. Fedorov, Philip C. Biggin, Michael J. Bodkin
The Fragment Molecular Orbital Method Reveals New Insight into the Chemical Nature of GPCR-Ligand Interactions. J. Chem. Inf. Model. 56 (1) (2016)
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)
Yuri Alexeev, Ashutosh Mahajan, Sven Leyffer, Graham Fletcher, Dmitri G. Fedorov
Heuristic static load-balancing algorithm applied to the fragment molecular orbital method. SC (2012)
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) (2010)
Tsutomu Ikegami, Toyokazu Ishida, Dmitri G. Fedorov, Kazuo Kitaura, Yuichi Inadomi, Hiroaki Umeda, Mitsuo Yokokawa, Satoshi Sekiguchi
. J. Comput. Chem. 31 (2) (2010)
Elisa Drelie Gelasca, Boguslaw Obara, Dmitri G. Fedorov, Kristian Kvilekval, B. S. Manjunath
A biosegmentation benchmark for evaluation of bioimage analysis methods. BMC Bioinform. 10 (2009)
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) (2008)
Dmitri G. Fedorov, Kazuo Kitaura
Pair interaction energy decomposition analysis. J. Comput. Chem. 28 (1) (2007)
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) (2007)
Yuto Komeiji, Toyokazu Ishida, Dmitri G. Fedorov, Kazuo Kitaura
fragment molecular orbital study of ubiquitin. J. Comput. Chem. 28 (10) (2007)
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) (2006)
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)
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) (2005)
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)
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) (2004)
Dmitri G. Fedorov, Leila Maria Garcia Fonseca, Charles S. Kenney, Bangalore S. Manjunath
System for automatic registration of remote sensing images. IGARSS (2002)