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On the use of multiple‐time‐step algorithms to save computing effort in molecular dynamics simulations of proteins

Computer simulation of proteins in aqueous solution at the atomic level of resolution is still limited in time span and system size due to limited computing power available and thus employs a variety of time‐saving techniques that trade some accuracy against computational effort. Examples of such ti...

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Detalles Bibliográficos
Autores principales: Pechlaner, Maria, Oostenbrink, Chris, van Gunsteren, Wilfred F.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: John Wiley & Sons, Inc. 2021
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8252490/
https://www.ncbi.nlm.nih.gov/pubmed/33951201
http://dx.doi.org/10.1002/jcc.26541