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arXiv · 2502.21148

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

Mason Hooten·Het Patel·Yiwei Shao·Rishabh Kumar Singh·Meenakshi Dutt
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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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Mason Hooten, Het Patel, Yiwei Shao, Rishabh Kumar Singh, Meenakshi Dutt. 2025-02-28. Applications of Enhanced Sampling Methods to Biomolecular Self-Assembly: A Review. https://arxiv.org/abs/2502.21148

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