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

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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Bibliographic Details
Main Authors:	Helena Girame, Marc Garcia-Borràs, Ferran Feixas
Format:	Article
Language:	English
Published:	Frontiers Media S.A. 2022-07-01
Series:	Frontiers in Molecular Biosciences
Subjects:	ligand binding pathways protonation states spontaneous binding simulations constant-pH molecular dynamics trypsin-benzamidine complex
Online Access:	https://www.frontiersin.org/articles/10.3389/fmolb.2022.922361/full

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