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On the Role of Dewetting Transitions in Host–Guest Binding Free Energy Calculations

[Image: see text] We use thermodynamic integration (TI) and explicit solvent molecular dynamics (MD) simulation to estimate the absolute free energy of host–guest binding. In the unbound state, water molecules visit all of the internally accessible volume of the host, which is fully hydrated on all...

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Detalles Bibliográficos
Autores principales:	Rogers, Kathleen E., Ortiz-Sánchez, Juan Manuel, Baron, Riccardo, Fajer, Mikolai, de Oliveira, César Augusto F., McCammon, J. Andrew
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	American Chemical Society 2012
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3541752/ https://www.ncbi.nlm.nih.gov/pubmed/23316123 http://dx.doi.org/10.1021/ct300515n

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