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Differentiable molecular simulation can learn all the parameters in a coarse-grained force field for proteins
Finding optimal parameters for force fields used in molecular simulation is a challenging and time-consuming task, partly due to the difficulty of tuning multiple parameters at once. Automatic differentiation presents a general solution: run a simulation, obtain gradients of a loss function with res...
| Autores principales: | , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
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Public Library of Science
2021
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8412298/ https://www.ncbi.nlm.nih.gov/pubmed/34473813 http://dx.doi.org/10.1371/journal.pone.0256990 |