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...
| Main Authors: | , , |
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| Other Authors: | |
| Format: | Article |
| Language: | en_US |
| Published: |
American Chemical Society (ACS)
2014
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| Online Access: | http://hdl.handle.net/1721.1/90927 https://orcid.org/0000-0002-3320-3969 |