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Collective variable discovery in the age of machine learning: reality, hype and everything in between
Understanding the kinetics and thermodynamics profile of biomolecules is necessary to understand their functional roles which has a major impact in mechanism driven drug discovery. Molecular dynamics simulation has been routinely used to understand conformational dynamics and molecular recognition i...
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
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The Royal Society of Chemistry
2022
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9437778/ https://www.ncbi.nlm.nih.gov/pubmed/36199882 http://dx.doi.org/10.1039/d2ra03660f |