DescriptionMany important drugs that are used in clinics exert their function by binding covalently to their targets. Understanding their action requires quantum mechanical simulations. In this talk, after briefly reviewing a few basic concepts of thermodynamics and the 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 remaining 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 the hit-to-lead process in modern drug discovery research.
Dr. Prince Xavier is a computational chemist/scientist in molecular chemistry with more than 24 years of research experience in academia and in industry. His research interests are in the areas of computational chemistry, theoretical organic chemistry, cheminformatics, bioinformatics, chemogenomics and molecular modeling. Dr. Xavier makes use of computational methods and models for the design of novel materials/catalysts, thermodynamic and kinetic profiling of organic and polymerization reactions, understanding the catalytic behaviour of enzymes and in designing/optimizing new molecules that could lead to medicines/therapeutic agents (computer-aided drug design), by the application of molecular mechanics, density functional theory (DFT), ab initio quantum mechanical and semi-empirical quantum mechanical methods. Dr. Xavier hails from Cochin, India. Read more about him at his LinkedIn profile: http://linkedin.com/in/cochinprince Favorite Quote: When you worry and hurry through your day, it is like an unopened gift... thrown away... Life is not a race, do take it slower... hear the music... before the song is over!
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