Practical Protocols for Efficient Sampling of Kinase-Inhibitor Binding Pathways Using Two-Dimensional Replica-Exchange Molecular Dynamics

Molecular dynamics (MD) simulations are increasingly used to study various biological processes such as protein folding, conformational changes, and ligand binding. These processes generally involve slow dynamics that occur on the millisecond or longer timescale, which are difficult to simulate by c...

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Detalles Bibliográficos
Autores principales: Shinobu, Ai, Re, Suyong, Sugita, Yuji
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Frontiers Media S.A. 2022
Materias:
Molecular Biosciences
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9099257/
https://www.ncbi.nlm.nih.gov/pubmed/35573746
http://dx.doi.org/10.3389/fmolb.2022.878830

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9099257/
https://www.ncbi.nlm.nih.gov/pubmed/35573746
http://dx.doi.org/10.3389/fmolb.2022.878830

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