Theory of Biomolecular Structure and Dynamics

University Of California-San Diego, La Jolla CA

Investigators

Abstract

McCammon MCB 0071429 The objectives of this research are (1) to develop theoretical and computational methods that can be used to interpret or predict the behavior of biological molecules or supramolecular assemblies, (2) to apply these methods to help explain the activity of several specific systems of biophysical interest, and (3) to train students who will go on to have productive research careers in theoretical molecular biophysics and related areas. Key results of the methods development work are expected to include faster and more accurate methods for describing electrostatic interactions in computer simulations of biomolecular dynamics. Other new methods should allow for improved descriptions of the relative stabilities (free energies) of biomolecules and their complexes. The scientific significance of the work lies in the deepening of our understanding of the activity of biological molecules and supramolecular assemblies. There will be practical benefits of this work in the creation of new tools for designing new proteins, and other useful molecules and devices. The educational and infrastructure significance includes the mentoring of students and postdoctoral fellows who will move into faculty positions and other scientific occupations, and the free distribution of new software to laboratories around the world.