用于更准确计算烷烃水合自由能的修正电荷平衡参数
Revised Charge Equilibration Parameters for More Accurate Hydration Free Energies of Alkanes.
作者信息
Davis Joseph E, Patel Sandeep
机构信息
238 Brown Laboratory, Department of Chemistry and Biochemistry, University of Delaware, Newark, Delaware 19716, USA.
出版信息
Chem Phys Lett. 2010 Jan 1;484(4-6):173. doi: 10.1016/j.cplett.2009.09.061.
Abstract
We present a refined alkane charge equilibration (CHEQ) force field, improving our previously reported CHEQ alkane force field[1] to better reproduce experimental hydration free energies. Experimental hydration free energies of ethane, propane, butane, pentane, hexane, and heptane are reproduced to within 3.6% on average. We demonstrate that explicit polarization results in a shift in molecular dipole moment for water molecules associated with the alkane molecule. We also show that our new parameters do not have a significant effect on the alkane-water interactions as measured by the radial distribution function (RDF).
摘要
我们提出了一种改进的烷烃电荷平衡（CHEQ）力场，对我们之前报道的CHEQ烷烃力场[1]进行了改进，以更好地再现实验测得的水合自由能。乙烷、丙烷、丁烷、戊烷、己烷和庚烷的实验水合自由能平均再现误差在3.6%以内。我们证明，明确的极化作用会导致与烷烃分子相关的水分子的分子偶极矩发生偏移。我们还表明，通过径向分布函数（RDF）测量，我们的新参数对烷烃-水相互作用没有显著影响。
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Biophys J. 2009 Jan;96(2):385-402. doi: 10.1016/j.bpj.2008.09.048.
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