Probing the principles of dynamics and energy transfer in proteins

Trustees Of Boston University, Boston

Investigators

Abstract

John Straub of Boston University is supported by an award from the Theoretical and Computational Chemistry Program for research on the development of theoretical methods to study energy transfer in proteins. Three directions are being pursued: (1) a theory of vibrational energy relaxation (VER) is being extended to a theory appropriate for the description of multiple strongly interacting modes; (2) a theoretical model of VER properties of peptides and proteins using short time ab inito and QM/MM dynamics is being developed; and (3) theoretical models suitable for the study of collective modes in proteins are being developed. The ability to simulate the dynamics of proteins at the atomic level has led to a revolution in the field of molecular biophysical chemistry. An essential goal of this research is the development of computational methods that can accurately describe the dynamics of proteins and shed light on the role of energy transfer processes in determining protein function. The work is having a broader impact through development of these types of insights and through the concerted efforts of the PI to involve students from under-represented groups in his research. The PI is, as well, involved in sharing the basic tools of protein dynamics research with the next generation of scientists through the organization of a successful summer school for graduate students.