Speaker: Professor Jana Shen, University of Maryland School of Pharmacy, Dept. of Pharmaceutical Sciences, Baltimore, MD
Title: Modeling pH-Responsive Biopolymers: From Proteins to Hydrogels
Abstract: Protein and chitosan are two types of biopolymers abundant in nature. Proteins are the “workhorse” molecules of life and their dynamical behavior governs human physiological functions and underlies many diseases. Chitosan, a polysaccharide produced from shellfish, can be used to make smart hydrogels that find a wide range of applications in medicine, pharmacy and bioelectronics. In this seminar, I will introduce a state-of-the-art computer simulations tool called continuous constant pH molecular dynamics. I will discuss two of our application studies to understand pH-responsive dynamics of proteins and chitosan-based materials. Specifically, I will discuss the development of a new protocol for protein-ligand binding free energy calculations and the discovery of a protoncoupled allosteric site that determines the inhibitor selectivity for β-secretase, a major drug target for Alzheimer’s disease. I will also discuss the pH-dependent self-assembly of chitosan and the role of salt in modulating chitosan dynamics and hydrogel formation.