Applications of enhanced sampling methods to biomolecular self-assembly: a review.
Journal:
Journal of physics. Condensed matter : an Institute of Physics journal
Published Date:
Jul 23, 2025
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, and nucleic acids are discussed. Finally, a short discussion of the future directions of some of these methods is provided.