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The fragment molecular orbital method: theoretical development, implementation in GAMESS, and applications

Wiley interdisciplinary reviews. Computational molecular science, 2017-11, Vol.7 (6), p.e1322-n/a

Fedorov, Dmitri G.

2017

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Partition Analysis for Density-Functional Tight-Binding

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2020-12, Vol.124 (49), p.10346-10358

Fedorov, Dmitri G

2020

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Polarization energies in the fragment molecular orbital method

Journal of computational chemistry, 2022-06, Vol.43 (16), p.1094-1103

Fedorov, Dmitri G.

2022

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Three-Body Energy Decomposition Analysis Based on the Fragment Molecular Orbital Method

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2020-06, Vol.124 (24), p.4956-4971

Fedorov, Dmitri G

2020

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Partitioning of the Vibrational Free Energy

The journal of physical chemistry letters, 2021-07, Vol.12 (28), p.6628-6633

Fedorov, Dmitri G

2021

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Towards a quantitative description of excitonic couplings in photosynthetic pigment-protein complexes: quantum chemistry driven multiscale approaches

Physical chemistry chemical physics : PCCP, 2022-02, Vol.24 (8), p.514-538

2022

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The catalytic activity and adsorption in faujasite and ZSM-5 zeolites: the role of differential stabilization and charge delocalization

Physical chemistry chemical physics : PCCP, 2022-03, Vol.24 (13), p.7739-7747

2022

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Free Energy Decomposition Analysis Based on the Fragment Molecular Orbital Method

The journal of physical chemistry letters, 2022-02, Vol.13 (6), p.1596-1601

2022

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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, 2022-11, Vol.23 (21), p.13514

2022

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Pair interaction energy decomposition analysis

Journal of computational chemistry, 2007-01, Vol.28 (1), p.222-237

2007

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Energy Decomposition Analysis in Solution Based on the Fragment Molecular Orbital Method

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2012-01, Vol.116 (1), p.704-719

2012

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Many-body expansion of the Fock matrix in the fragment molecular orbital method

The Journal of chemical physics, 2017-09, Vol.147 (10), p.104106-104106

2017

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Simulations of infrared and Raman spectra in solution using the fragment molecular orbital method

Physical chemistry chemical physics : PCCP, 2019, Vol.21 (25), p.13641-13652

2019

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GAMESS as a free quantum-mechanical platform for drug research

Current topics in medicinal chemistry, 2012-09, Vol.12 (18), p.2013

2012

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Hotspot Identification and Drug Design of Protein–Protein Interaction Modulators Using the Fragment Molecular Orbital Method

Journal of chemical information and modeling, 2022-08, Vol.62 (16), p.3784-3799

2022

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The Use of Many-Body Expansions and Geometry Optimizations in Fragment-Based Methods

Accounts of chemical research, 2014-09, Vol.47 (9), p.2846-2856

2014

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The importance of three-body terms in the fragment molecular orbital method

The Journal of chemical physics, 2004-04, Vol.120 (15), p.6832-6840

2004

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The Fragment Molecular Orbital Method Based on Long-Range Corrected Density-Functional Tight-Binding

Journal of chemical theory and computation, 2019-05, Vol.15 (5), p.3008-3020

2019

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Coupled-cluster theory based upon the fragment molecular-orbital method

The Journal of chemical physics, 2005-10, Vol.123 (13), p.134103-134103-11

2005

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Role of the Key Mutation in the Selective Binding of Avian and Human Influenza Hemagglutinin to Sialosides Revealed by Quantum-Mechanical Calculations

Journal of the American Chemical Society, 2010-12, Vol.132 (47), p.16862-16872

2010

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Second order Møller-Plesset perturbation theory based upon the fragment molecular orbital method

The Journal of chemical physics, 2004-08, Vol.121 (6), p.2483-2490

2004

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Multithreaded parallelization of the energy and analytic gradient in the fragment molecular orbital method

International journal of quantum chemistry, 2019-06, Vol.119 (12), p.n/a

2019

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Rapid and accurate assessment of GPCR–ligand interactions Using the fragment molecular orbital‐based density‐functional tight‐binding method

Journal of computational chemistry, 2017-09, Vol.38 (23), p.1987-1990

2017

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Use of caps in the auxiliary basis set formulation of the fragment molecular orbital method

Journal of computational chemistry, 2024-07, Vol.45 (18), p.1540-1551

Fedorov, Dmitri G.

2024

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Site-Specific Ionization Potentials and Electron Affinities in Large Molecular Systems at Coupled Cluster Level

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2023-11, Vol.127 (44), p.9357-9364

Fedorov, Dmitri G.

2023

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The fragment molecular orbital method: theoretical development, implementation in GAMESS, and applications

Partition Analysis for Density-Functional Tight-Binding

Polarization energies in the fragment molecular orbital method

Three-Body Energy Decomposition Analysis Based on the Fragment Molecular Orbital Method

Partitioning of the Vibrational Free Energy

Towards a quantitative description of excitonic couplings in photosynthetic pigment-protein complexes: quantum chemistry driven multiscale approaches

The catalytic activity and adsorption in faujasite and ZSM-5 zeolites: the role of differential stabilization and charge delocalization

Free Energy Decomposition Analysis Based on the Fragment Molecular Orbital Method

The Importance of Charge Transfer and Solvent Screening in the Interactions of Backbones and Functional Groups in Amino Acid Residues and Nucleotides

Pair interaction energy decomposition analysis

Energy Decomposition Analysis in Solution Based on the Fragment Molecular Orbital Method

Many-body expansion of the Fock matrix in the fragment molecular orbital method

Simulations of infrared and Raman spectra in solution using the fragment molecular orbital method

GAMESS as a free quantum-mechanical platform for drug research

Hotspot Identification and Drug Design of Protein–Protein Interaction Modulators Using the Fragment Molecular Orbital Method

The Use of Many-Body Expansions and Geometry Optimizations in Fragment-Based Methods

The importance of three-body terms in the fragment molecular orbital method

The Fragment Molecular Orbital Method Based on Long-Range Corrected Density-Functional Tight-Binding

Coupled-cluster theory based upon the fragment molecular-orbital method

Role of the Key Mutation in the Selective Binding of Avian and Human Influenza Hemagglutinin to Sialosides Revealed by Quantum-Mechanical Calculations

Second order Møller-Plesset perturbation theory based upon the fragment molecular orbital method

Multithreaded parallelization of the energy and analytic gradient in the fragment molecular orbital method

Rapid and accurate assessment of GPCR–ligand interactions Using the fragment molecular orbital‐based density‐functional tight‐binding method

Use of caps in the auxiliary basis set formulation of the fragment molecular orbital method

Site-Specific Ionization Potentials and Electron Affinities in Large Molecular Systems at Coupled Cluster Level

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