Applications of Enhanced Sampling Methods to Biomolecular Self-Assembly: A Review
Fuente:
arXiv
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| Autores principales: | , , , , |
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| Formato: | Preprint |
| Publicado: |
2025
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| Acceso en línea: | |
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| _version_ | 1866929735586545664 |
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| author | Hooten, Mason Patel, Het Shao, Yiwei Singh, Rishabh Kumar Dutt, Meenakshi |
| author_facet | Hooten, Mason Patel, Het Shao, Yiwei Singh, Rishabh Kumar Dutt, Meenakshi |
| contents | 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. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2502_21148 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | Applications of Enhanced Sampling Methods to Biomolecular Self-Assembly: A Review Hooten, Mason Patel, Het Shao, Yiwei Singh, Rishabh Kumar Dutt, Meenakshi Soft Condensed Matter 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. |
| title | Applications of Enhanced Sampling Methods to Biomolecular Self-Assembly: A Review |
| topic | Soft Condensed Matter |
| url | https://arxiv.org/abs/2502.21148 |