A simple ansatz to describe thermodynamic quantities of peptides and proteins at low temperatures

TL;DR

This paper introduces a simple, analytically solvable mean-field model to approximate low-temperature thermodynamics of peptides and proteins, validated against detailed simulations and useful for multicanonical sampling.

Contribution

The authors propose a novel simple ansatz for modeling low-temperature thermodynamics of peptides, enabling analytical calculations and improved simulation techniques.

Findings

Model accurately predicts thermodynamic quantities at low temperatures

Comparison shows good agreement with all-atom simulations

Method facilitates efficient multicanonical simulations

Abstract

We describe a simple ansatz to approximate the low temperature behavior of proteins and peptides by a mean-field-like model which is analytically solvable. For a small peptide some thermodynamic quantities are calculated and compared with numerical results of an all-atoms simulation. Our approach can be used to determine the weights for a multicanonical simulation of the molecule under consideration.