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- Title
The Area Law of Molecular Entropy: Moving beyond Harmonic Approximation.
- Authors
Roy, Amitava; Ali, Tibra; Venkatraman, Vishwesh
- Abstract
This article shows that the gas-phase entropy of molecules is proportional to the area of the molecules, with corrections for the different curvatures of the molecular surface. The ability to estimate gas-phase entropy by the area law also allows us to calculate molecular entropy faster and more accurately than currently popular methods of estimating molecular entropy with harmonic oscillator approximation. The speed and accuracy of our method will open up new possibilities for the explicit inclusion of entropy in various computational biology methods.
- Subjects
COMPUTATIONAL biology; ENTROPY; CURVATURE; SPEED; MOLECULES
- Publication
Entropy, 2024, Vol 26, Issue 8, p688
- ISSN
1099-4300
- Publication type
Article
- DOI
10.3390/e26080688