Dan Thomas Major

Publication Activity (10 Years)

Years Active: 2007-2023
Publications (10 Years): 2

Top Topics

Molecular Dynamics Simulations

Protein Structure

Top Venues

J. Comput. Chem.

Publications

Tal Kiani, Avi Caciularu, Shani Zev, Dan Thomas Major, Jacob Goldberger
Utilizing Perturbation of Atoms' Positions for Equivariant Pre-Training in 3D Molecular Analysis. MLSP (2023)
Paul Bauer, Alexandre Barrozo, Miha Purg, Beat Anton Amrein, Mauricio Esguerra, Philippe Barrie Wilson, Dan Thomas Major, Johan Åqvist, Shina Caroline Lynn Kamerlin
Q6: A comprehensive toolkit for empirical valence bond and related free energy calculations. SoftwareX 7 (2018)
Daniel Roston, Amnon Kohen, Dvir Doron, Dan Thomas Major
Simulations of remote mutants of dihydrofolate reductase reveal the nature of a network of residues coupled to hydride transfer. J. Comput. Chem. 35 (19) (2014)
Alexandra Vardi-Kilshtain, Asaf Azuri, Dan Thomas Major
Path-integral calculations of heavy atom kinetic isotope effects in condensed phase reactions using higher-order trotter factorizations. J. Comput. Chem. 33 (4) (2012)
Jiali Gao, Kin-Yiu Wong, Dan Thomas Major
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. 29 (4) (2007)