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.
| Original language | American English |
|---|---|
| Article number | 303001 |
| Journal | Journal of Physics Condensed Matter |
| Volume | 37 |
| Issue number | 30 |
| DOIs | |
| State | Published - Jul 28 2025 |
ASJC Scopus subject areas
- General Materials Science
- Condensed Matter Physics
Keywords
- artificial intelligence and machine learning
- biomolecules
- enhanced sampling
- self-assembly
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