Efficient calculation of configurational
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Vladimir Hnizdo; Jun Tan; Benjamin J. Killian; Michael K. Gilson
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Article
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2008
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John Wiley and Sons
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English
⚖ 211 KB
## Abstract Changes in the configurational entropies of molecules make important contributions to the free energies of reaction for processes such as protein‐folding, noncovalent association, and conformational change. However, obtaining entropy from molecular simulations represents a long‐standing