A Kirkwood-Buff derived force field for amides
A Kirkwood-Buff derived force field for amides
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DOI：
10.1002/jcc.20441
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发表时间：
2006-10-01
影响因子：
3
通讯作者：
Smith, Paul E.
中科院分区：
文献类型：
--
作者：
Kang, Myungshim;Smith, Paul E.
提出了用于计算机模拟酰胺水溶液的力场。力场旨在再现实验观察到的 N-甲基乙酰胺 (NMA) 密度和 Kirkwood-Buff 积分，从而准确描述 NMA 活性。其他属性，例如平移扩散常数和混合热也得到了很好的再现。然后将力场扩展到包括 N,N'-二甲基乙酰胺和乙酰胺，并取得了良好的成功。对水中低浓度 NMA 的模拟分析表明，溶剂化程度很高，只有 15% 的 NMA 分子参与溶质-溶质氢键结合。对于 N-H 和 C=O 偶极矢量，溶质-溶质氢键相互作用仅存在较弱的角度依赖性，在 65 度角处具有最小值。这里提出的模型为肽和蛋白质的精确力场提供了基础。 (C) 2006 年 Wiley 期刊公司。
A force field for the computer simulation of aqueous solutions of amides is presented. The force field is designed to reproduce the experimentally observed density and Kirkwood-Buff integrals for N-methylacetamide (NMA), allowing for an accurate description of the NMA activity. Other properties such as the translational diffusion constant and heat of mixing are also well reproduced. The force field is then extended to include N,N'-dimethylacetamide and acetamide with good success. Analysis of the simulations of low concentrations of NMA in water indicates a high degree of solvation with only 15% of the NMA molecules involved in solute-solute hydrogen bonding. There is only a weak angular dependence of the solute-solute hydrogen bonding interaction with a minimum at an angle of 65 degrees for the N-H and C=O dipole vectors. The models presented here provide a basis for an accurate force field for peptides and proteins. (C) 2006 Wiley Periodicals, Inc.