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.
Raz, K.; Driller, R.; Dimos, N.; Ringel, M.; Bruck, T.; Loll, B.; Major, D. T. The impression of a non-existing catalytic effect: The role of CotB2 in guiding the complex biosynthesis of cyclooctat-9-en-7-ol. Accepted J. Am. Chem. Soc. 2020.
Chakraborty, A.; K, S.; Kumar, S.; Markovsky, B.; Aurbach, A.; Dixit, M.; Major, D. T. Layered Cathode Materials for Lithium-Ion Batteries: Review of Computational Studies on LiNi1-x-yCoxMnyO2 and LiNi1-x-yCoxAlyO2. Chem. Mater. 2020, 32, 915-952.
Levi, S.; Zhang, Q.; Major, D. T. Thermodynamic and Kinetic Control Determine Sesquiterpene Reaction Pathways inside Nano Capsules. ACS Catal. 2020, 10, 6843-6853
Chakraborty, A.; Kunnikuruvan, S.; Dixit, M.; Major, D. T. Review of computational studies of NCM cathode materials for Li-ion Batteries. Accepted Isr. J. Chem. 2020.
Development of simulation methods
Enzyme reactions and protein dynamics
In-silico design of Li-ion batteries
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.