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

@inproceedings{Fenley2014BridgingCA,
  title={Bridging
Calorimetry and Simulation through Precise
Calculations of Cucurbituril–Guest Binding Enthalpies},
  author={Andrew T. Fenley and Niel M. Henriksen and Hari S. Muddana and Michael K. Gilson},
  booktitle={Journal of chemical theory and computation},
  year={2014}
}
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 calorimetry studies, and decomposition of the computed binding enthalpies by interaction type provides plausible mechanistic insights. Thus, dispersion interactions appear to play a key role in stabilizing these complexes… CONTINUE READING
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