Dmitri G. Fedorov

Orcid: 0000-0003-2530-5989

According to our database1, Dmitri G. Fedorov authored at least 22 papers between 2004 and 2024.

Collaborative distances:
  • Dijkstra number2 of five.
  • Erdős number3 of four.

Timeline

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Links

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Bibliography

2024
Use of caps in the auxiliary basis set formulation of the fragment molecular orbital method.
J. Comput. Chem., July, 2024

2023
Complete Guide to the Fragment Molecular Orbital Method in GAMESS - From One Atom to a Million, at your Service
WorldScientific, ISBN: 9789811263644, 2023

2022
Hotspot Identification and Drug Design of Protein-Protein Interaction Modulators Using the Fragment Molecular Orbital Method.
J. Chem. Inf. Model., 2022

Polarization energies in the fragment molecular orbital method.
J. Comput. Chem., 2022

2019
A systematic study of minima in alanine dipeptide.
J. Comput. Chem., 2019

2018
Analytic second derivatives for the efficient electrostatic embedding in the fragment molecular orbital method.
J. Comput. Chem., 2018

Implementation of replica-exchange umbrella sampling in GAMESS.
Comput. Phys. Commun., 2018

2017
Three-body expansion of the fragment molecular orbital method combined with density-functional tight-binding.
J. Comput. Chem., 2017

Rapid and accurate assessment of GPCR-ligand interactions Using the fragment molecular orbital-based density-functional tight-binding method.
J. Comput. Chem., 2017

2016
The Fragment Molecular Orbital Method Reveals New Insight into the Chemical Nature of GPCR-Ligand Interactions.
J. Chem. Inf. Model., 2016

2014
Marine Biodiversity Classification Using Dropout Regularization.
Proceedings of the 2014 ICPR Workshop on Computer Vision for Analysis of Underwater Imagery, 2014

2012
Heuristic static load-balancing algorithm applied to the fragment molecular orbital method.
Proceedings of the SC Conference on High Performance Computing Networking, 2012

2010
Energy gradients in combined fragment molecular orbital and polarizable continuum model (FMO/PCM) calculation.
J. Comput. Chem., 2010

Fragment molecular orbital study of the electronic excitations in the photosynthetic reaction center of <i>Blastochloris viridis</i>.
J. Comput. Chem., 2010

2008
Polarizable continuum model with the fragment molecular orbital-based time-dependent density functional theory.
J. Comput. Chem., 2008

2007
Change in a protein's electronic structure induced by an explicit solvent: An <i>ab initio</i> fragment molecular orbital study of ubiquitin.
J. Comput. Chem., 2007

Pair interaction energy decomposition analysis.
J. Comput. Chem., 2007

Accuracy of the three-body fragment molecular orbital method applied to Møller-Plesset perturbation theory.
J. Comput. Chem., 2007

2006
The polarizable continuum model (PCM) interfaced with the fragment molecular orbital method (FMO).
J. Comput. Chem., 2006

2005
Ab initio fragment molecular orbital (FMO) method applied to analysis of the ligand-protein interaction in a pheromone-binding protein.
Comput. Biol. Chem., 2005

Full Electron Calculation Beyond 20, 000 Atoms: Ground Electronic State of Photosynthetic Proteins.
Proceedings of the ACM/IEEE SC2005 Conference on High Performance Networking and Computing, 2005

2004
A new hierarchical parallelization scheme: Generalized distributed data interface (GDDI), and an application to the fragment molecular orbital method (FMO).
J. Comput. Chem., 2004


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