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...
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| Auteurs principaux: | , |
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| Format: | article |
| Langue: | EN |
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Public Library of Science (PLoS)
2021
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| Accès en ligne: | https://doaj.org/article/60f87f3edae44e5b94a9680cd43991c8 |
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