Computational investigation of enthalpy-entropy compensation in complexation of glycoconjugated bile salts with β-cyclodextrin and analogs.

@article{Tidemand2014ComputationalIO,
  title={Computational investigation of enthalpy-entropy compensation in complexation of glycoconjugated bile salts with $\beta$-cyclodextrin and analogs.},
  author={Kasper D. Tidemand and Christian Sch{\"o}nbeck and Ren{\'e} Holm and Peter Westh and G{\"u}nther H. J. Peters},
  journal={The journal of physical chemistry. B},
  year={2014},
  volume={118 37},
  pages={
          10889-97
        }
}
The inclusion complexes of glycoconjugated bile salts with β-cyclodextrin (β-CD) and 2-hydroxypropyl-β-cyclodextrins (HP-β-CD) in aqueous solution were investigated by molecular dynamics simulations to provide a molecular explanation of the experimentally observed destabilizing effect of the HP substituents. Good agreement with experimental data was found with respect to penetration depths of CDs. An increased degree of HP substitution (DS) resulted in an increased probability of blocking the… 
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