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

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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.

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cs.CV 1

years

2026 1

verdicts

CONDITIONAL 1

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