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Journal Articles
- 2021
[j5]Shani Zev, Keren Raz, Renana Schwartz, Reem Tarabeh, Prashant Kumar Gupta
, Dan T. Major:
Benchmarking the Ability of Common Docking Programs to Correctly Reproduce and Score Binding Modes in SARS-CoV-2 Protease Mpro. J. Chem. Inf. Model. 61(6): 2957-2966 (2021)- 2018
- [j4]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: 388-395 (2018) - 2014
- [j3]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): 1411-1417 (2014) - 2012
- [j2]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): 435-441 (2012) - 2007
- [j1]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): 514-522 (2007)
Conference and Workshop Papers
- 2023
- [c1]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: 1-6
Coauthor Index
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