Modified Protein-Water Interactions in CHARMM36m for Thermodynamics and Kinetics of Proteins in Dilute and Crowded Solutions

Proper balance between protein-protein and protein-water interactions is vital for atomistic molecular dynamics (MD) simulations of globular proteins as well as intrinsically disordered proteins (IDPs). The overestimation of protein-protein interactions tends to make IDPs more compact than those in...

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Detalles Bibliográficos
Autores principales: Matsubara, Daiki, Kasahara, Kento, Dokainish, Hisham M., Oshima, Hiraku, Sugita, Yuji
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2022
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9457699/
https://www.ncbi.nlm.nih.gov/pubmed/36080494
http://dx.doi.org/10.3390/molecules27175726

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