Student Seminar

Enhanced Sampling for Nonequilibrium Free Energy Estimation

Friday, 23 October 2020 01:30PM PDT
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Student Seminar

Steven Blaber
Department of Physics, SFU

Enhanced Sampling for Nonequilibrium Free Energy Estimation

Oct 23, 2020 at 1:30pm in online

Synopsis

Accurate and precise measurements of free energy differences are crucial to the determination of stable phases of matter and the design of novel pharmaceutical ligands for targeted protein binding. In this presentation, I will first review some important results from nonequilibrium thermodynamics that have allowed for the calculation of equilibrium free energy differences from nonequilibrium work measurements. Second, I will demonstrate that through near equilibrium approximations we can design protocols (dynamic variations of control parameters) that maximize the accuracy and precision of free energy estimators. Our results represent a significant advance in the use of nonequilibrium computation and experiment for equilibrium free energy estimation, and have applications to a wide range of fields, including molecular simulation for pharmaceutical drug discovery.

Article: arXiv:2009.14354