Description

Abstract: Many important drugs that are used in the clinics exert their function by binding covalently to their targets. Understanding their action requires quantum mechanical simulations. In this talk, after briefly reviewing few basic concepts of thermodynamics and kinetics of drug-target binding, this presentation will summarize principles and applications of quantum mechanical and molecular mechanical (QM/MM) simulations. This approach emerges as a computational methodology particularly well suited to investigate covalent binding in systems of pharmacological relevance.;;Even though accurate predictions could be made, the main bottleneck of quantum chemical methods is that they are computationally very expensive. The development of the hybrid QM/MM approaches is guided by the general idea that large chemical/macromolecular systems may be partitioned into an electronically important region which requires a quantum chemical treatment and the remainder bulk of the system which only acts in a perturbative fashion thus admits a classical description.;;On the application front, the presentation will encompass the various computational approaches adopted in screening/docking molecules against disease targets, and in predicting biological and medicinal activity of molecules from chemical structures, enabling novel drug (medicine) design strategies that help in the optimization of hit-to-lead process in modern drug discovery research.;;Teacher Profile:;;Dr. Xavier has spent the past twenty years doing research, both in industry and in academia. Prior to assuming his present position as a scientist at SABIC Corporate Research and Innovation Center at KASUT, he has worked in various pharma companies in India, and has pursued his postdoctoral studies at Technion - Israel Institute of Technology; University at Buffalo, State University of New York Center for Excellence in Bioinformatics; Donald Danforth Plant Science Center, St. Louis, USA.