Sublimation Entropy and Dissociation Constants Prediction by Quantitative Evaluation of Molecular Mobility in Crystals.

@article{Garbuzynskiy2017SublimationEA,
  title={Sublimation Entropy and Dissociation Constants Prediction by Quantitative Evaluation of Molecular Mobility in Crystals.},
  author={Sergiy O. Garbuzynskiy and Alexei V. Finkelstein},
  journal={The journal of physical chemistry letters},
  year={2017},
  volume={8 13},
  pages={
          2758-2763
        }
}
Prediction of binding free energies (or dissociation constants) is a crucial challenge for computational biochemistry. One of the main problems here consists in fast and accurate evaluation of binding entropy, which is far more time-consuming than evaluation of binding enthalpy. Here, we offer a fast and rather accurate approach to evaluate the sublimation entropy (i.e., entropy of binding of a vapor molecule to a crystal, taken with the opposite sign) from the average range of molecular… CONTINUE READING
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