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

Chemical Control in the Battle Against Fidelity in Promiscuous Natural Product Biosynthesis: The Case of Trichodiene Synthase.  ACS Catalysis 2017, 7, 812-818.​

Improving Energy Density and Structural Stability of Manganese Oxide Cathodes for Na-ion Batteries by Structural Lithium Substitution. Chem. Mater. 2016, 28, 9064-9076.​

Improved Sugar Puckering Profiles for Nicotinamide Ribonucleoside for Hybrid QM/MM Simulations. J. Chem. Theory Comp. 2016, 12, 5179-5189.​

Stabilizing Nickel-Rich Layered Cathode Materials by a High-Charge Cation Doping Strategy: Zirconium-Doped LiNi0.6Co0.2Mn0.2O2. J. Mater. Chem. A 2016, 4, 16073-16084.​

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