Department of Mathematics

Applied Mathematics

  •  Modeling Molecular Interactions in Biomolecular Systems
  •  12/02/2016
  •  4:10 PM - 5:00 PM
  •  1502 Engineering Building
  •  Pengyu Ren, University of Texas at Austin

Noncovalent interactions, electrostatic in nature, are essential in biomolecular processes such as protein/RNA folding and binding. Recently we have been systematically investigating the fundamental electrostatic forces including short-range induction and penetration effects by using ab initio Symmetry Adapted Perturbation Theory (SAPT), in order to advance the accuracy and transferability in physics-driven classical mechanics model. In this talk, I will present the development of AMOEBA polarizable multipole based force field along with its applications in molecular dynamics simulations towards understanding protein-ligand binding thermodynamics.



Department of Mathematics
Michigan State University
619 Red Cedar Road
C212 Wells Hall
East Lansing, MI 48824

Phone: (517) 353-0844
Fax: (517) 432-1562

College of Natural Science