Accelerated Molecular Dynamics for Peptide Folding: Benchmarking Different Combinations of Force Fields and Explicit Solvent Models

[Image: see text] Accelerated molecular dynamics (aMD) protocols were assessed on predicting the secondary structure of eight peptides, of which two are helical, three are β-hairpins, and three are disordered. Protocols consisted of combinations of three force fields (ff99SB, ff14SB, ff19SB) and two...

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Detalles Bibliográficos
Autores principales: Coppa, Crescenzo, Bazzoli, Andrea, Barkhordari, Maral, Contini, Alessandro
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2023
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10207344/
https://www.ncbi.nlm.nih.gov/pubmed/37163419
http://dx.doi.org/10.1021/acs.jcim.3c00138

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10207344/
https://www.ncbi.nlm.nih.gov/pubmed/37163419
http://dx.doi.org/10.1021/acs.jcim.3c00138

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