List of works - Dmitri G Fedorov

A systematic study of minima in alanine dipeptide

scientific article published on 23 October 2018

Adaptive frozen orbital treatment for the fragment molecular orbital method combined with density-functional tight-binding.

scientific article published in February 2018

Analytic second derivatives for the efficient electrostatic embedding in the fragment molecular orbital method

scientific article published on 01 September 2018

Analyzing Interactions with the Fragment Molecular Orbital Method

scientific article published on 01 January 2020

Aptamer-Conjugated Superparamagnetic Ferroarabinogalactan Nanoparticles for Targeted Magnetodynamic Therapy of Cancer

scientific article published on 15 January 2020

Characterizing Interhelical Interactions of G-Protein Coupled Receptors with the Fragment Molecular Orbital Method

scientific article published on 09 March 2020

Efficient Geometry Optimization of Large Molecular Systems in Solution Using the Fragment Molecular Orbital Method.

scientific article

FMOxFMO: Elucidating Excitonic Interactions in the Fenna-Matthews-Olson Complex with the Fragment Molecular Orbital Method

scientific article published on 09 January 2020

Locating Minimum Energy Crossings of Different Spin States Using the Fragment Molecular Orbital Method

scientific article published on 10 October 2019

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

scientific article

Molecular Electrostatic Potential and Electron Density of Large Systems in Solution Computed with the Fragment Molecular Orbital Method

scientific article published on 11 July 2019

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

scientific article published in 2019

Pair Interaction Energy Decomposition Analysis for Density Functional Theory and Density-Functional Tight-Binding with an Evaluation of Energy Fluctuations in Molecular Dynamics.

scientific article

Partition Analysis for Density-Functional Tight-Binding

scientific article published on 12 November 2020

Polarization energies in the fragment molecular orbital method

scientific article published on 21 April 2022

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

scientific article

Recent developments in the general atomic and molecular electronic structure system

scientific article published on 01 April 2020

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

scientific article published on 12 June 2019

Solvent Screening in Zwitterions Analyzed with the Fragment Molecular Orbital Method

scientific article published on 09 September 2019

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

scientific article published on 30 April 2019

List of works by Dmitri G Fedorov

A systematic study of minima in alanine dipeptide

Adaptive frozen orbital treatment for the fragment molecular orbital method combined with density-functional tight-binding.

Analytic second derivatives for the efficient electrostatic embedding in the fragment molecular orbital method

Analyzing Interactions with the Fragment Molecular Orbital Method

Aptamer-Conjugated Superparamagnetic Ferroarabinogalactan Nanoparticles for Targeted Magnetodynamic Therapy of Cancer

Characterizing Interhelical Interactions of G-Protein Coupled Receptors with the Fragment Molecular Orbital Method

Efficient Geometry Optimization of Large Molecular Systems in Solution Using the Fragment Molecular Orbital Method.

FMOxFMO: Elucidating Excitonic Interactions in the Fenna-Matthews-Olson Complex with the Fragment Molecular Orbital Method

Locating Minimum Energy Crossings of Different Spin States Using the Fragment Molecular Orbital Method

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

Molecular Electrostatic Potential and Electron Density of Large Systems in Solution Computed with the Fragment Molecular Orbital Method

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

Pair Interaction Energy Decomposition Analysis for Density Functional Theory and Density-Functional Tight-Binding with an Evaluation of Energy Fluctuations in Molecular Dynamics.

Partition Analysis for Density-Functional Tight-Binding

Polarization energies 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.

Recent developments in the general atomic and molecular electronic structure system

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

Solvent Screening in Zwitterions Analyzed with the Fragment Molecular Orbital Method

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