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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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| Main Authors: | , , , |
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| Format: | Artigo |
| Sprog: | Inglês |
| Udgivet: |
American
Chemical Society
2014
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| Online adgang: | https://ncbi.nlm.nih.gov/pmc/articles/PMC4159218/ https://ncbi.nlm.nih.gov/pubmed/25221445 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/ct5004109 |
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