Dmitri G Fedorov

ResearcherID ORCID

Publication Activity (10 Years)

Years Active: 2016-2024
Publications (10 Years): 43

Top Topics

Density Functional Theory

Structure Activity Relationship

Top Venues

The journal of physical chemistry. A

Journal of computational chemistry

Journal of chemical theory and computation

Physical chemistry chemical physics : PCCP

This page only lists publications with an associated author ORCID identifier.

Publications

Dmitri G Fedorov
The Peptide Bond: Resonance Increases Bond Order and Complicates Fragmentation. Chemphyschem : a European journal of chemical physics and physical chemistry (2024)
Dmitri G Fedorov
Use of caps in the auxiliary basis set formulation of the fragment molecular orbital method. Journal of computational chemistry 45 (18) (2024)
Dmitri G Fedorov
Analysis of Site Energies and Excitonic Couplings: The Role of Symmetry and Polarization. The journal of physical chemistry. A 128 (6) (2024)
Dmitri G Fedorov
Analysis of Site Energies and Excitonic Couplings: The Role of Symmetry and Polarization. The journal of physical chemistry. A (2024)
Dmitri G Fedorov
Partition analysis of dipole moments in solution applied to functional groups in polypeptide motifs. Physical chemistry chemical physics : PCCP (2024)
Vladimir Sladek, Polina V Artiushenko, Dmitri G Fedorov
Effect of Direct and Water-Mediated Interactions on the Identification of Hotspots in Biomolecular Complexes with Multiple Subsystems. Journal of chemical information and modeling (2024)
Dmitri G Fedorov
Use of caps in the auxiliary basis set formulation of the fragment molecular orbital method. Journal of computational chemistry 45 (18) (2024)
Dmitri G Fedorov
The Peptide Bond: Resonance Increases Bond Order and Complicates Fragmentation. Chemphyschem : a European journal of chemical physics and physical chemistry 25 (14) (2024)
Dmitri G Fedorov
Use of caps in the auxiliary basis set formulation of the fragment molecular orbital method. Journal of computational chemistry (2024)
Dmitri G Fedorov
Partition analysis of dipole moments in solution applied to functional groups in polypeptide motifs. Physical chemistry chemical physics : PCCP 26 (27) (2024)
Dmitri G Fedorov, Buu Q Pham
Multi-level parallelization of quantum-chemical calculations. The Journal of chemical physics 158 (16) (2023)
Hiroya Nakata, Dmitri G Fedorov
Analytic Gradient for Time-Dependent Density Functional Theory Combined with the Fragment Molecular Orbital Method. Journal of chemical theory and computation 19 (4) (2023)
Dmitri G Fedorov
Site-Specific Ionization Potentials and Electron Affinities in Large Molecular Systems at Coupled Cluster Level. The journal of physical chemistry. A (2023)
Hiroya Nakata, Dmitri G Fedorov
Analytic Gradient for Time-Dependent Density Functional Theory Combined with the Fragment Molecular Orbital Method. Journal of chemical theory and computation (2023)
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. Journal of chemical information and modeling 62 (16) (2022)
Christian Friedl, Dmitri G Fedorov, Thomas Renger
Towards a quantitative description of excitonic couplings in photosynthetic pigment-protein complexes: quantum chemistry driven multiscale approaches. Physical chemistry chemical physics : PCCP 24 (8) (2022)
Taiji Nakamura, Tomoko Yokaichiya, Dmitri G Fedorov
Analysis of Guest Adsorption on Crystal Surfaces Based on the Fragment Molecular Orbital Method. The journal of physical chemistry. A 126 (6) (2022)
Dmitri G Fedorov
Parametrized quantum-mechanical approaches combined with the fragment molecular orbital method. The Journal of chemical physics 157 (23) (2022)
Taiji Nakamura, Dmitri G Fedorov
The catalytic activity and adsorption in faujasite and ZSM-5 zeolites: the role of differential stabilization and charge delocalization. Physical chemistry chemical physics : PCCP 24 (13) (2022)
Vladimir Sladek, Dmitri G Fedorov
The Importance of Charge Transfer and Solvent Screening in the Interactions of Backbones and Functional Groups in Amino Acid Residues and Nucleotides. International journal of molecular sciences 23 (21) (2022)
Dmitri G Fedorov, Taiji Nakamura
Free Energy Decomposition Analysis Based on the Fragment Molecular Orbital Method. The journal of physical chemistry letters 13 (6) (2022)
Dmitri G Fedorov
Polarization energies in the fragment molecular orbital method. Journal of computational chemistry 43 (16) (2022)
Dmitri G Fedorov
Analyzing Interactions with the Fragment Molecular Orbital Method. Methods in molecular biology (Clifton, N.J.) 2114 (2021)
Taiji Nakamura, Tomoko Yokaichiya, Dmitri G Fedorov
Quantum-Mechanical Structure Optimization of Protein Crystals and Analysis of Interactions in Periodic Systems. The journal of physical chemistry letters 12 (36) (2021)
Felix N Tomilin, Anastasia V Rogova, Ludmila P Burakova, Olga N Tchaikovskaya, Pavel V Avramov, Dmitri G Fedorov, Eugene S Vysotski
Unusual shift in the visible absorption spectrum of an active ctenophore photoprotein elucidated by time-dependent density functional theory. Photochemical & photobiological sciences : Official journal of the European Photochemistry Association and the European Society for Photobiology (2021)
Dmitri G Fedorov
Partitioning of the Vibrational Free Energy. The journal of physical chemistry letters 12 (28) (2021)
Olga S Kolovskaya, Tatiana N Zamay, Galina S Zamay, Vasily A Babkin, Elena N Medvedeva, Nadezhda A Neverova, Andrey K Kirichenko, Sergey S Zamay, Ivan N Lapin, Evgeny V Morozov, Alexey E Sokolov, Andrey A Narodov, Dmitri G Fedorov, Felix N Tomilin, Vladimir N Zabluda, Yulia Alekhina, Kirill A Lukyanenko, Yury E Glazyrin, Valery A Svetlichnyi, Maxim V Berezovski, Anna S Kichkailo
Aptamer-Conjugated Superparamagnetic Ferroarabinogalactan Nanoparticles for Targeted Magnetodynamic Therapy of Cancer. Cancers 12 (1) (2020)
Danil S Kaliakin, Hiroya Nakata, Yongbin Kim, Qifeng Chen, Dmitri G Fedorov, Lyudmila V Slipchenko
FMOxFMO: Elucidating Excitonic Interactions in the Fenna-Matthews-Olson Complex with the Fragment Molecular Orbital Method. Journal of chemical theory and computation 16 (2) (2020)
Dmitri G Fedorov
Partition Analysis for Density-Functional Tight-Binding. The journal of physical chemistry. A 124 (49) (2020)
Alexander Heifetz, Inaki Morao, M Madan Babu, Tim James, Michelle W Y Southey, Dmitri G Fedorov, Matteo Aldeghi, Michael J Bodkin, Andrea Townsend-Nicholson
Characterizing Interhelical Interactions of G-Protein Coupled Receptors with the Fragment Molecular Orbital Method. Journal of chemical theory and computation 16 (4) (2020)
Dmitri G Fedorov
Three-Body Energy Decomposition Analysis Based on the Fragment Molecular Orbital Method. The journal of physical chemistry. A 124 (24) (2020)
Dmitri G Fedorov
Solvent Screening in Zwitterions Analyzed with the Fragment Molecular Orbital Method. Journal of chemical theory and computation 15 (10) (2019)
Dmitri G Fedorov, Anton Brekhov, Vladimir Mironov, Yuri Alexeev
Molecular Electrostatic Potential and Electron Density of Large Systems in Solution Computed with the Fragment Molecular Orbital Method. The journal of physical chemistry. A 123 (29) (2019)
Hiroya Nakata, Dmitri G Fedorov
Simulations of infrared and Raman spectra in solution using the fragment molecular orbital method. Physical chemistry chemical physics : PCCP 21 (25) (2019)
Danil S Kaliakin, Dmitri G Fedorov, Yuri Alexeev, Sergey A Varganov
Locating Minimum Energy Crossings of Different Spin States Using the Fragment Molecular Orbital Method. Journal of chemical theory and computation 15 (11) (2019)
Van Quan Vuong, Yoshio Nishimoto, Dmitri G Fedorov, Bobby G Sumpter, Thomas A Niehaus, Stephan Irle
The Fragment Molecular Orbital Method Based on Long-Range Corrected Density-Functional Tight-Binding. Journal of chemical theory and computation 15 (5) (2019)
Yoshio Nishimoto, Dmitri G Fedorov
Adaptive frozen orbital treatment for the fragment molecular orbital method combined with density-functional tight-binding. The Journal of chemical physics 148 (6) (2018)
Vladimir Mironov, Yuri Alexeev, Vikram Khipple Mulligan, Dmitri G Fedorov
A systematic study of minima in alanine dipeptide. Journal of computational chemistry 40 (2) (2018)
Hiroya Nakata, Dmitri G Fedorov
Analytic second derivatives for the efficient electrostatic embedding in the fragment molecular orbital method. Journal of computational chemistry 39 (25) (2018)
Dmitri G Fedorov, Kazuo Kitaura
Pair Interaction Energy Decomposition Analysis for Density Functional Theory and Density-Functional Tight-Binding with an Evaluation of Energy Fluctuations in Molecular Dynamics. The journal of physical chemistry. A 122 (6) (2018)
Dmitri G Fedorov, Kazuo Kitaura
Many-body expansion of the Fock matrix in the fragment molecular orbital method. The Journal of chemical physics 147 (10) (2018)
Inaki Morao, Dmitri G Fedorov, Roger Robinson, Michelle Southey, Andrea Townsend-Nicholson, Mike J Bodkin, Alexander Heifetz
Rapid and accurate assessment of GPCR-ligand interactions Using the fragment molecular orbital-based density-functional tight-binding method. Journal of computational chemistry 38 (23) (2017)
Hiroya Nakata, Dmitri G Fedorov
Efficient Geometry Optimization of Large Molecular Systems in Solution Using the Fragment Molecular Orbital Method. The journal of physical chemistry. A 120 (49) (2016)