ACMD Seminar: Applications of Constant pH Molecular Dynamics Simulations in Drug Design and Materials Science

Robert Harris
University of Maryland School of Pharmacy

Monday, July 1, 3:00-4:00
Building 101, Lecture Room D
Gaithersburg

Monday, July 1, 1:00-2:00
Building 1, Room 4072
Boulder

Host: Michael Mascagni

Abstract: Molecular dynamics simulations are now widely used in drug design and materials science, but traditionally these methods have assumed predetermined, fixed protonation states for all titratable sites. This assumption makes it difficult to use these methods to study the effects of changes in pH, and even though most biological proteins only function in a narrow pH range, the local environments of titratable residues can lead them to adopt protonation states that differ significantly from those they display in isolation. Neglecting these changes in protonation state could easily lead to misleading predictions. This talk will present a method, constant pH molecular dynamics, that addresses these issues, along with applications of the method in drug design and materials science.

Bio: Robert Harris is currently a postdoctoral fellow at the University of Maryland School of Pharmacy.  He received his Ph.D. from Florida State University, and afterwards worked as a postdoctoral fellow at the University of Texas Medical Branch and Temple University.  His research focuses on developing molecular dynamics and computational free energy methods for use in drug design and materials science.

Note: Visitors from outside NIST must contact Cathy Graham; (301) 975-3800; at least 24 hours in advance.