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Comparison of Grand Canonical and Conventional Molecular Dynamics Simulation Methods for Protein-Bound Water Networks

[Image: see text] Water molecules play important roles in all biochemical processes. Therefore, it is of key importance to obtain information of the structure, dynamics, and thermodynamics of water molecules around proteins. Numerous computational methods have been suggested with this aim. In this s...

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Detalles Bibliográficos
Autores principales:	Ekberg, Vilhelm, Samways, Marley L., Misini Ignjatović, Majda, Essex, Jonathan W., Ryde, Ulf
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	American Chemical Society 2022
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9136951/ https://www.ncbi.nlm.nih.gov/pubmed/35637786 http://dx.doi.org/10.1021/acsphyschemau.1c00052

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