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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Bibliographic Details
Main Authors: Rogers, Kathleen E., Ortiz-Sánchez, Juan Manuel, Baron, Riccardo, Fajer, Mikolai, de Oliveira, César Augusto F., McCammon, J. Andrew
Format: Artigo
Language:Inglês
Published: American Chemical Society 2012
Online Access:https://ncbi.nlm.nih.gov/pmc/articles/PMC3541752/
https://ncbi.nlm.nih.gov/pubmed/23316123
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/ct300515n
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