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The automated optimisation of a coarse-grained force field using free energy data

Atomistic models provide a detailed representation of molecular systems, but are sometimes inadequate for simulations of large systems over long timescales. Coarse-grained models enable accelerated simulations by reducing the number of degrees of freedom, at the cost of reduced accuracy. New optimis...

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Detalles Bibliográficos
Autores principales: Caceres-Delpiano, Javier, Wang, Lee-Ping, Essex, Jonathan W.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: The Royal Society of Chemistry 2021
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8579472/
https://www.ncbi.nlm.nih.gov/pubmed/34723311
http://dx.doi.org/10.1039/d0cp05041e