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Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
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Efficient calculation of molecular configurational entropies using an information theoretic approximation

Bracken M King1, Nathaniel W Silver, Bruce Tidor

  • 1Computer Science and Artificial Intelligence Laboratory, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139-4307, USA.

The Journal of Physical Chemistry. B
|January 11, 2012
PubMed
Summary

This study introduces a novel method for calculating molecular entropies using the Maximum Information Spanning Tree (MIST) approximation. This approach accurately computes configurational entropy changes, crucial for understanding molecular binding and drug design.

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