Efficient Calculation of Molecular Configurational Entropies Using an Information Theoretic Approximation

Efficient Calculation of Molecular Configurational Entropies Using an Information Theoretic Approximation

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 n...

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Bibliographic Details
Main Authors: King, Bracken Matheny (Contributor), Silver, Nathaniel W. (Contributor), Tidor, Bruce (Contributor)
Other Authors: Massachusetts Institute of Technology. Computer Science and Artificial Intelligence Laboratory (Contributor), Massachusetts Institute of Technology. Department of Biological Engineering (Contributor), Massachusetts Institute of Technology. Department of Chemistry (Contributor), Massachusetts Institute of Technology. Department of Electrical Engineering and Computer Science (Contributor)
Format: Article
Language:English
Published: American Chemical Society (ACS), 2014-10-14T20:40:36Z.
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