Structural Biology/Biochemistry Seminar
11:15 am – 12:30 pm  |  112 KLB

Tuesday September 23, 2014

“pH-Driven Allostery in Biomolecules

RoitbergDr. Adrian Roitberg

Professor, Department of Chemistry
Quantum Theory Project
University of Florida

Hosts: Dr. Peter Fajer and Dr. Wei Yang



We are interested in developing methods to study how proteins and nucleic acids behave at different values of solvent pH. Enzyme activity is often strongly dependent on the pH of its environment so it is important to develop a model that can capture pH effects on these biological systems. Solvent pH affects the behavior of proteins and nucleic acids by adjust the protonation state equilibria of certain ionizable residues (e.g. glutamate, aspartate, and lysine). We are improving constant pH molecular dynamics methodologies to enable us to study more complex biological systems than our current methods are capable of treating.