期刊
CHEMICAL PHYSICS LETTERS
卷 484, 期 4-6, 页码 173-176出版社
ELSEVIER
DOI: 10.1016/j.cplett.2009.09.061
关键词
-
资金
- National Institute of Health sponsored COBRE [P20-RR017716, P20-RR015588]
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). (C) 2009 Elsevier B.V. All rights reserved.
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