Mean field approximation in conformation dynamics

TL;DR

This paper introduces a mean field approximation method for analyzing molecular conformation dynamics, significantly reducing computational costs while maintaining qualitative accuracy compared to exact models.

Contribution

It presents a novel mean field approach based on a statistical independence assumption for transfer operator eigenfunctions in conformation dynamics.

Findings

Excellent qualitative agreement with exact models

Significant reduction in computational cost

Effective for small systems

Abstract

We propose a new approach to the transfer operator based analysis of the conformation dynamics of molecules. It is based on a statistical independence ansatz for the eigenfunctions of the operator related to a partitioning into subsystems. Numerical tests performed on small systems show excellent qualitative agreement between mean field and exact model, at greatly reduced computational cost.