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- W3112214364 abstract "Water plays a key role in biomolecular recognition and binding. Despite the development of several computational and experimental approaches, it is still challenging to comprehensively characterize water-mediated effects on the binding process. Here, we investigate how water affects the binding of Src kinase to one of its inhibitors, PP1. Src kinase is a target for treating several diseases, including cancer. We use biased molecular dynamics simulations, where the hydration of predetermined regions is tuned at will. This computational technique efficiently accelerates the SRC-PP1 binding simulation and allows us to identify several key and yet unexplored aspects of the solvent's role. This study provides a further perspective on the binding phenomenon, which may advance the current drug design approaches for the development of new kinase inhibitors." @default.
- W3112214364 created "2020-12-21" @default.
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- W3112214364 date "2020-12-10" @default.
- W3112214364 modified "2023-10-14" @default.
- W3112214364 title "Tuning Local Hydration Enables a Deeper Understanding of Protein–Ligand Binding: The PP1-Src Kinase Case" @default.
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- W3112214364 doi "https://doi.org/10.1021/acs.jpclett.0c03075" @default.
- W3112214364 hasPubMedCentralId "https://www.ncbi.nlm.nih.gov/pmc/articles/7812613" @default.
- W3112214364 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/33300337" @default.
- W3112214364 hasPublicationYear "2020" @default.
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