Changes in Protonation States of In-Pathway Residues can Alter Ligand Binding Pathways Obtained From Spontaneous Binding Molecular Dynamics Simulations

Protein-ligand binding processes often involve changes in protonation states that can be key to recognize and orient the ligand in the binding site. The pathways through which (bio)molecules interplay to attain productively bound complexes are intricate and involve a series of interconnected interme...

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Detalles Bibliográficos
Autores principales: Girame, Helena, Garcia-Borràs, Marc, Feixas, Ferran
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/PMC9289141/
https://www.ncbi.nlm.nih.gov/pubmed/35860361
http://dx.doi.org/10.3389/fmolb.2022.922361

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9289141/
https://www.ncbi.nlm.nih.gov/pubmed/35860361
http://dx.doi.org/10.3389/fmolb.2022.922361

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