Non-Gaussian distributions of absolute free energies in ensemble molecular dynamics simulations

25 July 2023, Version 2
This content is a preprint and has not undergone peer review at the time of posting.

Abstract

Significantly more ‘outliers’ can be produced from a non-Gaussian distribution than one would anticipate were the statistics to conform to a normal distribution. Using ensemble simulations consisting of 25 replicas, we have previously identified a considerable percentage of ligand-protein systems which present non-Gaussian distributions in calculated binding free energies. Here we report on the statistics of much larger ensemble and find that the free energy distributions are definitively non-Gaussian for these systems.

Keywords

Molecular dynamics
Binding free energy
Non-Gaussian distribution
Ensemble simulation

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