Efficient calculation of molecular configurational entropies using an information theoretic approximation.

@article{King2012EfficientCO,
  title={Efficient calculation of molecular configurational entropies using an information theoretic approximation.},
  author={Bracken M. King and Nathaniel White Silver and Bruce Tidor},
  journal={The journal of physical chemistry. B},
  year={2012},
  volume={116 9},
  pages={
          2891-904
        }
}
Accurate computation of free energy changes upon molecular binding remains a challenging problem, and changes in configurational entropy are especially difficult due to the potentially large numbers of local minima, anharmonicity, and high-order coupling among degrees of freedom. Here we propose a new method to compute molecular entropies based on the maximum information spanning tree (MIST) approximation that we have previously developed. Estimates of high-order couplings using only low-order… CONTINUE READING
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