Li Da-Wei, Brüschweiler Rafael
Chemical Sciences Laboratory, Department of Chemistry, and National High Magnetic Field Laboratory, Florida State University, Tallahassee, Florida 32306, USA.
Phys Rev Lett. 2009 Mar 20;102(11):118108. doi: 10.1103/PhysRevLett.102.118108.
Configurational entropies from temperature-dependent free energy calculations of proteins and peptides are compared with entropies determined as the sum of the Shannon entropies of a kernel density estimate of the dihedral angle probability distributions. We find that the entropy changes can be separated into independent contributions from hard and soft degrees of freedom. Furthermore, because the effects of motional correlations between dihedral angles on entropy differences are small, the functional role of configurational entropy changes can be interpreted in a spatially resolved manner.
将蛋白质和肽的温度依赖性自由能计算得出的构象熵与通过二面角概率分布的核密度估计的香农熵之和确定的熵进行比较。我们发现熵变可以分离为硬自由度和软自由度的独立贡献。此外，由于二面角之间的运动相关性对熵差的影响很小，构象熵变的功能作用可以在空间分辨的方式下进行解释。
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