CAREER: Methods for Enhanced Kinetics: Application to Long-Time Biomolecular Relaxation, Conformational Transitions and Single-Molecular Manipulations

点击翻译按钮获取中文摘要

Ioan Andricioaei of the University of Michigan is supported by a CAREER award from the Theoretical and Computational Chemistry program for research which is developing methods for enhanced kinetics in biomolecular systems. The work is partially supported by the Molecular Biophysics program within the Division of Molecular and Cellular Biosciences in a co-funding arrangement. Andricioaei is developing methods for enhanced calculations of time-correlation functions from single trajectories. Application of these techniques to the NMR relaxation of HIV-1 TAR RNA at short and long time scales is being made. Further work is aimed at developing a family of methods for enhanced sampling of multiple trajectories, at simulating single molecule manipulations numerically and at deriving a potential of mean force to be used in a multi-approach dynamical propagation. The work is having a broad impact on our understanding of fundamental biophysical processes and an additional impact through Andricioaei's involvement in the Michigan Math and Science Scholars program, designed to expose high school students to research.