Design of Force Fields from Data at Finite Temperature

TL;DR

This paper presents a method to derive accurate atomic force fields from experimental data at finite temperature, effectively accounting for thermal fluctuations and noise in protein systems.

Contribution

The authors introduce an efficient approach to recover force fields from experimental structures at finite temperature, addressing thermal noise and structural deviations.

Findings

Successfully recover correct potentials in protein models with thermal noise

Method remains effective despite significant atomic position deviations

Applicable to experimental data at finite temperature

Abstract

We investigate the problem of how to obtain the force field between atoms of an experimentally determined structure. We show how this problem can be efficiently solved, even at finite temperature, where the position of the atoms differs substantially from the ground state. We apply our method to systems modeling proteins and demonstrate that the correct potentials can be recovered even in the presence of thermal noise.