Dr. Dan T Major
CV
Dr. 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, and 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.
Since 2007 he is a Faculty member in the Chemistry Department at Bar-Ilan University. His main research interests are in the field of computational chemistry, computational biochemistry, and computational nanotechnology:
- Theoretical study of enzymatic and solution-phase reactions using state-of-the-art combined quantum mechanics/molecular mechanics Hamiltonians
- Molecular Dynamics and Monte Carlo simulations of proteins
- Development of novel path-integral simulation methodology for the investigation of quantum nuclear effects in solution phase and enzymatic reactions
- Development of hybrid quantum mechanics/molecular mechanics Hamiltonians
- High-level quantum mechanical calculations of small biomolecules
- Molecular modeling of membrane proteins
- Docking studies of protein-ligand interactions
- Theoretical study of Lithium batteries properties
- Theoretical study of photovoltaics
Research
- Development of quantum simulation tools for nuclear quantum effects in enzyme catalysis. This entails development of new path-integral methods for the simulations of zero-point energy and tunneling effects in condensed phase environments. Several new methods are being developed and are incorporated into simulation platforms for enzymatic reactions.
- Development of hybrid quantum mechanics/molecular mechanics methods. This includes the development of specific reaction parameter semi-empirical Hamiltonians for use in enzyme simulations. Additionally, we also develop novel perturbation approaches wherein a low-level Hamiltonian is perturbed into a higher level one with a view to enhance accuracy at a reduced computational cost.
- Study dynamical effects and tunnelling in enzyme catalysis through hydrogen transfer reactions. This involves studying several important enzyme systems such as the hydride transfer in dihydrofolate reductase and formate dehydrogenase.
- Enzyme mechanisms through heavy atom kinetic isotope effects. These projects entail the study of the reaction mechanism in deaminase and decarboxylase enzymes via heavy atom kinetic isotope effects.
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Enzyme mechanisms in a variety of systems, such as
- Terpenes (monoterpenes and sesquiterpenes)
- Racemases (alanine racemase, proline racemase, serine racemase)
- Dihydrofolate reductase and formate dehydrogenase
- Properties of functional surface groups in self-assembled monolayers. This project includes the computation of the pH-dependent vibrational spectrum of carboxylate terminated monolayers via novel QM/MM applications in combination with molecular dynamics simulations.
Last Updated Date : 29/01/2012
