Benchmarking Adaptive Steered Molecular Dynamics (ASMD) on CHARMM Force Fields

The potentials of mean force (PMFs) along the end‐to‐end distance of two different helical peptides have been obtained and benchmarked using the adaptive steered molecular dynamics (ASMD) method. The results depend strongly on the choice of force field driving the underlying all‐atom molecular dynam...

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Detalles Bibliográficos
Autores principales: Allen, Caley, Bureau, Hailey R., McGee, T. Dwight, Quirk, Stephen, Hernandez, Rigoberto
Formato: Online Artículo Texto
Lenguaje:English
Publicado: John Wiley and Sons Inc. 2022
Materias:
Research Articles
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9543079/
https://www.ncbi.nlm.nih.gov/pubmed/35594194
http://dx.doi.org/10.1002/cphc.202200175

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9543079/
https://www.ncbi.nlm.nih.gov/pubmed/35594194
http://dx.doi.org/10.1002/cphc.202200175

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