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The role of water in host-guest interaction

One of the main applications of atomistic computer simulations is the calculation of ligand binding free energies. The accuracy of these calculations depends on the force field quality and on the thoroughness of configuration sampling. Sampling is an obstacle in simulations due to the frequent appea...

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Detalles Bibliográficos
Autores principales:	Rizzi, Valerio, Bonati, Luigi, Ansari, Narjes, Parrinello, Michele
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	Nature Publishing Group UK 2021
Materias:	Article
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7782548/ https://www.ncbi.nlm.nih.gov/pubmed/33397926 http://dx.doi.org/10.1038/s41467-020-20310-0

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