Dan Thomas Major

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

Collaborative distances:

• Dijkstra number of four.
• Erdős number of three.

2023

Utilizing Perturbation of Atoms' Positions for Equivariant Pre-Training in 3D Molecular Analysis.

Tal Kiani, Avi Caciularu, Shani Zev, Dan Thomas Major, Jacob Goldberger

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.

Shani Zev, Keren Raz, Renana Schwartz, Reem Tarabeh, Prashant Kumar Gupta, Dan T. Major

J. Chem. Inf. Model., 2021

2018

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

Paul Bauer, Alexandre Barrozo, Miha Purg, Beat Anton Amrein, Mauricio Esguerra, Philippe Barrie Wilson, Dan Thomas Major, Johan Åqvist, Shina Caroline Lynn Kamerlin

SoftwareX, 2018

2014

Simulations of remote mutants of dihydrofolate reductase reveal the nature of a network of residues coupled to hydride transfer.

Daniel Roston, Amnon Kohen, Dvir Doron, Dan Thomas Major

J. Comput. Chem., 2014

2012

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

Alexandra Vardi-Kilshtain, Asaf Azuri, Dan Thomas Major

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.

Jiali Gao, Kin-Yiu Wong, Dan Thomas Major

J. Comput. Chem., 2007