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The Area Law of Molecular Entropy: Moving beyond Harmonic Approximation.

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.

SUBMITTER: Roy A

PROVIDER: S-EPMC11353761 | biostudies-literature | 2024 Aug

REPOSITORIES: biostudies-literature

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The Area Law of Molecular Entropy: Moving beyond Harmonic Approximation.

Roy Amitava A Ali Tibra T Venkatraman Vishwesh V

Entropy (Basel, Switzerland) 20240814 8

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 incl ...[more]

PMID: 39202158

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