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...

Descripción completa

Guardado en:
Detalles Bibliográficos
Autores principales: Joe G Greener, David T Jones
Formato: article
Lenguaje:EN
Publicado: Public Library of Science (PLoS) 2021
Materias:
R
Q
Acceso en línea:https://doaj.org/article/60f87f3edae44e5b94a9680cd43991c8
Etiquetas: Agregar Etiqueta
Sin Etiquetas, Sea el primero en etiquetar este registro!