Ou Shu-Ching, Pettitt B Montgomery
Sealy Center for Structural Biology and Molecular Biophysics, University of Texas Medical Branch , 301 University Boulevard, Galveston, Texas 77555-0304, United States.
J Phys Chem B. 2016 Aug 25;120(33):8230-7. doi: 10.1021/acs.jpcb.6b01898. Epub 2016 May 4.
We consider the hydration structure and thermodynamic energetics of solutes in aqueous solution. On the basis of the dominant local correlation between the solvent and the chemical nature of the solute atoms, proximal distribution functions (pDF) can be used to quantitatively estimate the hydration pattern of the macromolecules. We extended this technique to study the solute-solvent energetics including the van der Waals terms representing excluded volume and tested the method with butane and propanol. Our results indicate that the pDF-reconstruction algorithm can reproduce van der Waals solute-solvent interaction energies to useful kilocalorie per mole accuracy. We subsequently computed polyalanine-water interaction energies for a variety of conformers, which also showed agreement with the simulated values.
我们研究了水溶液中溶质的水合结构和热力学能量。基于溶剂与溶质原子化学性质之间的主要局部相关性，近端分布函数（pDF）可用于定量估计大分子的水合模式。我们扩展了这项技术，以研究溶质 - 溶剂能量学，包括代表排除体积的范德华项，并使用丁烷和丙醇对该方法进行了测试。我们的结果表明，pDF重建算法能够以每摩尔千卡的有用精度再现范德华溶质 - 溶剂相互作用能。随后，我们计算了多种构象的聚丙氨酸 - 水相互作用能，其结果也与模拟值相符。
