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

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arxiv 2502.21148 v1 pith:N5RTLZKH submitted 2025-02-28 cond-mat.soft

Mason Hooten , Het Patel , Yiwei Shao , Rishabh Kumar Singh , Meenakshi Dutt This is my paper · ORCID
classification cond-mat.soft
keywords methodssamplingself-assemblyapplicationsenhancedreviewsomeacids
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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.

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