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

Autor:	Caley Allen, Hailey R. Bureau, T. Dwight McGee, Stephen Quirk, Rigoberto Hernandez
Rok vydání:	2022
Předmět:	Benchmarking Molecular Conformation Physical and Theoretical Chemistry Molecular Dynamics Simulation Peptides Atomic and Molecular Physics and Optics
Zdroj:	Chemphyschem : a European journal of chemical physics and physical chemistry. 23(17)
ISSN:	1439-7641
Popis:	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 dynamics, and are reported with respect to the three most popular CHARMM force field versions: c22, c27 and c36. Two small peptides
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_dedup___::3d5f63841c08a8cc074707a163041a4f https://pubmed.ncbi.nlm.nih.gov/35594194 Zobrazit plný text záznamu Plný text