Dan Thomas Major

Orcid: 0000-0002-9231-0676

According to our database1, Dan Thomas Major authored at least 6 papers between 2007 and 2023.

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Bibliography

2023
Utilizing Perturbation of Atoms' Positions for Equivariant Pre-Training in 3D Molecular Analysis.
Proceedings of the 33rd IEEE International Workshop on Machine Learning for Signal Processing, 2023

2021
Benchmarking the Ability of Common Docking Programs to Correctly Reproduce and Score Binding Modes in SARS-CoV-2 Protease Mpro.
J. Chem. Inf. Model., 2021

2018
Q6: A comprehensive toolkit for empirical valence bond and related free energy calculations.
SoftwareX, 2018

2014
Simulations of remote mutants of dihydrofolate reductase reveal the nature of a network of residues coupled to hydride transfer.
J. Comput. Chem., 2014

2012
Path-integral calculations of heavy atom kinetic isotope effects in condensed phase reactions using higher-order trotter factorizations.
J. Comput. Chem., 2012

2007
Combined QM/MM and path integral simulations of kinetic isotope effects in the proton transfer reaction between nitroethane and acetate ion in water.
J. Comput. Chem., 2007


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