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

TL;DR

This paper introduces a novel Langevin dynamics-based algorithm for efficiently computing free energy differences of particles interacting via membrane-mediated forces, leveraging a geometric potential in membrane models.

Contribution

It develops a new class of algorithms combining Langevin sampling with a geometric potential for membrane-mediated particle interactions.

Findings

Derivation of a geometric potential for membrane-mediated interactions

Application of Langevin-based sampling methods to this potential

Enhanced efficiency in free energy computation for particles in membranes

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 potential 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 potential allows to apply well-known gradient based Markov Chain Monte-Carlo (MCDC) methods such as Langevin-based sampling.