Applications of Enhanced Sampling Methods to Biomolecular Self-Assembly: A Review

TL;DR

This review explores enhanced sampling techniques like replica-exchange, umbrella sampling, and metadynamics, highlighting their applications in biomolecular self-assembly and discussing future research directions.

Contribution

It provides a comprehensive overview of advanced sampling methods and their application to various biomolecular self-assembly processes, integrating machine learning approaches.

Findings

Enhanced sampling methods improve understanding of biomolecular self-assembly.

Applications span peptides, proteins, polymers, nucleic acids, and supramolecules.

Future directions include integrating machine learning for better sampling efficiency.

Abstract

This review article discusses some common enhanced sampling methods in relation to the process of self-assembly of biomolecules. An introduction to self-assembly and its challenges is covered followed by a brief overview of the methods and analysis for replica-exchange molecular dynamics, umbrella sampling, metadynamics, and machine learning based techniques. Applications of select methods towards peptides, proteins, polymers, nucleic acids, and supramolecules are discussed. Finally, a short discussion of the future directions of some of these methods is provided.