Bridging Calorimetry and Simulation through Precise Calculations of Cucurbituril–Guest Binding Enthalpies

[Image: see text] We used microsecond time scale molecular dynamics simulations to compute, at high precision, binding enthalpies for cucurbit[7]uril (CB7) with eight guests in aqueous solution. The results correlate well with experimental data from previously published isothermal titration calorime...

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Detalles Bibliográficos
Autores principales: Fenley, Andrew T., Henriksen, Niel M., Muddana, Hari S., Gilson, Michael K.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2014
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4159218/
https://www.ncbi.nlm.nih.gov/pubmed/25221445
http://dx.doi.org/10.1021/ct5004109

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4159218/
https://www.ncbi.nlm.nih.gov/pubmed/25221445
http://dx.doi.org/10.1021/ct5004109

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