Institute for Protein Research, Osaka University, 3-2 Yamadaoka, Suita, Osaka 565-0871, Japan.
J Chem Phys. 2009 Dec 14;131(22):221101. doi: 10.1063/1.3272029.
We have developed a new approach to accurately calculate entropy change based on density functional theory in the energy representation. The entropy change was evaluated using the derived equation and energy distributions computed using molecular simulation and reweighting techniques. This approach was applied to a harmonic oscillator, an alanine dipeptide, and a small protein. We found that the results were accurate compared to conventional approaches, such as the quasiharmonic approximation.
我们开发了一种新方法，基于能量表示的密度泛函理论准确计算熵变。熵变使用导出的方程和使用分子模拟和重加权技术计算的能量分布进行评估。该方法应用于谐振子、丙氨酸二肽和小蛋白。我们发现，与传统方法（如准谐近似）相比，结果更准确。
