Free energy computation of particles with membrane-mediated interactions via Langevin dynamics.

Abstract

We apply well-established concepts of Langevin sampling to derive a new class of algorithms for the efficient computation of free energy differences of fluctuating particles embedded in a ’fast’ membrane, i.e., a membrane that instantaneously adapts to varying particle positions. A geometric poten- tial accounting for membrane-mediated particle interaction is derived in the framework of variational hybrid models for particles in membranes. Recent explicit representations of the gradient of the geometric interaction poten- tial allows to apply well-known gradient based Markov Chain Monte-Carlo (MCDC) methods such as Langevin-based sampling.