The Major lab is developing and applying computational methods to problems in chemistry, chemical biology, and materials science. In our group, we dedicate special focus to developing simulation methods, as well as understanding chemical and enzymatic reactions, protein dynamics, and energy related problems, such as Li-ion batteries.​

Recent Publications

Evolutionary Effects on Bound Substrate pKa in Dihydrofolate Reductase. J. Am. Chem. Soc. 2018140, 16650–16660.

Towards a comprehensive understanding of the structural dynamics of a bacterial diterpene synthase during catalysis.

 Nat. Commun. 2018, 9, 3971.

Predicting accurate cathode properties of layered oxide materials using the SCAN meta-GGA density functional.

npj Comput. Mat. 20184, 60.

Endogenous Dynamic Nuclear Polarization for Natural Abundance 17O and Lithium NMR in the Bulk of Inorganic Solids.

​ J. Am. Chem. Soc., Article ASAP, 2018.

Our Research

Development of simulation methods​

Enzyme reactions and protein dynamics​

In-silico design of Li-ion batteries​

About DTM

Dan Thomas Major

Professor of Chemistry

Prof. Major completed his undergraduate studies in chemistry and computer sciences at Bar-Ilan University in 1997. He received his Ph.D. from Bar-Ilan University in 2003 under Prof. Bilha Fischer.​During his Ph.D. he worked on molecular properties of nucleotide derivatives, theoretical modeling of G-protein coupled receptors, as well as molecular recognition. He did a post-doctorate at the University of Minnesota under Prof. Jiali Gao during the years 2003-2006. During his post-doctorate he was involved in development and application of theoretical methods for enzyme catalysis.

The Major Group 

Computational Chemistry • Chemical Biology • Materials Science