April 1, 2018 at 10:00 pm

Chemistry Colloquium | A Molecular Dynamics Approach to Computational Drug Discovery, April 9

Ohio University’s Chemistry & Biochemistry Colloquium Series presents Dr. Xiaolin Cheng on A Molecular Dynamics Approach to Computational Drug Discovery on Monday, April 9, at 4:10 p.m. in Clippinger Laboratories 194.

Xiaolin Cheng

Xiaolin Cheng

Cheng is Associate Professor of Medicinal Chemistry and Pharmacognosy in the College of Pharmacy at Ohio State University.

Abstract:  Molecular dynamics (MD) is being increasingly relied upon in drug discovery, especially for drug targets that have been traditionally difficult to tackle, such as membrane proteins and protein-protein interactions. MD treats explicitly structural flexibility and entropic effects, allowing a more quantitative description of the thermodynamics and kinetics associated with drug-target interactions. In this talk, I will first give a brief introduction of MD, focusing on recent advances in enhanced sampling methods and binding free energy calculations. I will then present a few examples illustrating the roles of MD in different stages of the drug discovery process, including the identification of cryptic or allosteric binding sites in the human influenza neuraminidase, and the elucidation of protein function and molecular recognition in nicotinic acetylcholine receptors. Particularly, I will show MD simulations that have allowed the observation of unsupervised binding of a small-molecule ligand to the human acetylcholinesterase, providing a way to rationally optimize drug binding pose and affinity toward improved drug efficacy. I will conclude by discussing the challenges for current computational chemistry technologies and future opportunities to integrate them with the emerging data analytics tools to solve drug discovery problems.

 The host is: Dr. Hao Chen

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