Bottom-Up Informed and Iteratively Optimized Coarse-Grained Non-Markovian Water Models with Accurate Dynamics

[Image: see text] Molecular dynamics (MD) simulations based on coarse-grained (CG) particle models of molecular liquids generally predict accelerated dynamics and misrepresent the time scales for molecular vibrations and diffusive motions. The parametrization of Generalized Langevin Equation (GLE) t...

Descripción completa

Detalles Bibliográficos
Autores principales: Klippenstein, Viktor, van der Vegt, Nico F. A.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2023
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9979609/
https://www.ncbi.nlm.nih.gov/pubmed/36745567
http://dx.doi.org/10.1021/acs.jctc.2c00871

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9979609/
https://www.ncbi.nlm.nih.gov/pubmed/36745567
http://dx.doi.org/10.1021/acs.jctc.2c00871

Ejemplares similares