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Water regulates the residence time of Benzamidine in Trypsin
The process of ligand-protein unbinding is crucial in biophysics. Water is an essential part of any biological system and yet, many aspects of its role remain elusive. Here, we simulate with state-of-the-art enhanced sampling techniques the binding of Benzamidine to Trypsin which is a much studied a...
Autores principales: | Ansari, Narjes, Rizzi, Valerio, Parrinello, Michele |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
Nature Publishing Group UK
2022
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9481606/ https://www.ncbi.nlm.nih.gov/pubmed/36114175 http://dx.doi.org/10.1038/s41467-022-33104-3 |
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