Roy Amitava, Ali Tibra, Venkatraman Vishwesh
Department of Biomedical and Pharmaceutical Sciences, University of Montana, Missoula, MT 59812, USA.
Department of Mathematics and Natural Sciences, School of Data and Science, BRAC University, Dhaka 1212, Bangladesh.
Entropy (Basel). 2024 Aug 14;26(8):688. doi: 10.3390/e26080688.
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.
本文表明，分子的气相熵与分子面积成正比，并对分子表面的不同曲率进行了校正。通过面积定律估算气相熵的能力，也使我们能够比目前流行的用简谐振荡器近似估算分子熵的方法，更快、更准确地计算分子熵。我们方法的速度和准确性将为在各种计算生物学方法中明确纳入熵开辟新的可能性。
