Folding in lattice models with side chains

TL;DR

This study investigates the folding kinetics of 3D lattice Go models with side chains, revealing that side chains significantly slow folding and that folding time scales as a power law with chain length, using improved Monte Carlo methods.

Contribution

It introduces a flexible Monte Carlo move set that outperforms standard dynamics and quantifies the impact of side chains on folding rates in lattice models.

Findings

Folding time scales as a power law with chain length, exponent ~3.6.

Flexible move set improves simulation efficiency.

Side chains dramatically slow down folding rates.

Abstract

The folding kinetics of three-dimensional lattice Go models with side chains is studied using two different Monte Carlo move sets. A flexible move set based on single, double and triple backbone moves is found to be far superior compared to the standard Monte Carlo dynamics. It was found that the folding time grows as a power law with the chain length and the corresponding exponent $\lambda \approx 3.6$ for Go models. The study shows that the incorporation of side chains dramatically slows down folding rates.