The DOI matches its Crossref record; 185 of the 185 references it cites were found in a registry or an index.
Markov State Models: From an Art to a Science
Abstract
Markov state models (MSMs) are a powerful framework for analyzing dynamical systems, such as molecular dynamics (MD) simulations, that have gained widespread use over the past several decades. This perspective offers an overview of the MSM field to date, presented for a general audience as a timeline of key developments in the field. We sequentially address early studies that motivated the method, canonical papers that established the use of MSMs for MD analysis, and subsequent advances in software and analysis protocols. The derivation of a variational principle for MSMs in 2013 signified a turning point from expertise-driving MSM building to a systematic, objective protocol. The variational approach, combined with best practices for model selection and open-source software, enabled a wide range of MSM analysis for applications such as protein folding and allostery, ligand binding, and protein-protein association. To conclude, the current frontiers of methods development are highlighted, as well as exciting applications in experimental design and drug discovery.
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Cited by
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Molecular Dynamics Simulations in Drug Discovery and Pharmaceutical Development
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Metadata
- Authors
- Husic, B. E., & Pande, V. S.
- Venue
- Journal of the American Chemical Society
- Publisher
- American Chemical Society (ACS)
- Published
- 2018-02-02
- Volume
- 140
- Issue
- 7
- Pages
- 2386-2396
- ISSN
- 0002-7863 (ISSN-L)
- 1520-5126
- OpenAlex
- W2783073729
- Cited by
- 886
- References
- 185
- FWCI
- 23.31
- Type
- journal article
- Language
- en
- Open access
- closed
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