Biomolecular Computational Thermodynamics: Strategies for Improved Efficiency

University Of Maryland, College Park, College Park MD

Investigators

Abstract

Christopher Jarzynsky of the University of Maryland, College Park, is supported by an award from the Theoretical and Computational Chemistry program within the Division of Chemistry for the development of theoretical tools to improve computational efficiency in biomolecular computations. His research focuses on increasing the efficiency of two important and challenging computational problems: free energy estimation and the sampling of rugged potential energy landscapes. The methods of computational thermodynamics are based on statistical-mechanical identities which relate thermodynamic properties of systems to their underlying microscopic details. While fundamentally sound, these methods are typically computationally expensive. To enhance computational efficiency, the PI has developed a novel toolkit of strategies organized around the principle of enhancing overlap between thermodynamic states. In addition to having a broad impact on biomolecular applications, the methods being developed are relevant in a wide range of other contexts in materials, physics, statistics, and chemistry. The PI has launched a community-driven website devoted to methods for free energy calculations.