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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Päätekijät: Rogers, Kathleen E., Ortiz-Sánchez, Juan Manuel, Baron, Riccardo, Fajer, Mikolai, de Oliveira, César Augusto F., McCammon, J. Andrew
Aineistotyyppi: Artigo
Kieli:Inglês
Julkaistu: American Chemical Society 2012
Linkit: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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