Ploetz Elizabeth A, Bentenitis Nikolaos, Smith Paul E
Department of Chemistry, Kansas State University, Manhattan, KS 66506.
Fluid Phase Equilib. 2010 Mar 25;290(1-2):43. doi: 10.1016/j.fluid.2009.11.023.
We have been developing force fields designed for the eventual simulation of peptides and proteins using the Kirkwood-Buff (KB) theory of solutions as a guide. KB theory provides exact information on the relative distributions for each species present in solution. This information can also be obtained from computer simulations. Hence, one can use KB theory to help test and modify the parameters commonly used in biomolecular studies. A series of small molecule force fields representative of the fragments found in peptides and proteins have been developed. Since this approach is guided by the KB theory, our results provide a reasonable balance in the interactions between self-association of solutes and solute solvation. Here, we present our progress to date. In addition, our investigations have provided a wealth of data concerning the properties of solution mixtures, which is also summarized. Specific examples of the properties of aromatic (benzene, phenol, p-cresol) and sulfur compounds (methanethiol, dimethylsulfide, dimethyldisulfide) and their mixtures with methanol or toluene are provided as an illustration of this kind of approach.
我们一直在以溶液的柯克伍德-布夫（KB）理论为指导，开发用于最终模拟肽和蛋白质的力场。KB理论提供了溶液中每种物质相对分布的精确信息。该信息也可从计算机模拟中获得。因此，人们可以使用KB理论来帮助测试和修改生物分子研究中常用的参数。我们已经开发了一系列代表肽和蛋白质中发现的片段的小分子力场。由于这种方法以KB理论为指导，我们的结果在溶质自缔合和溶质溶剂化之间的相互作用中提供了合理的平衡。在此，我们展示了我们迄今为止的进展。此外，我们的研究还提供了大量关于溶液混合物性质的数据，这些数据也进行了总结。作为这种方法的一个示例，我们给出了芳香族化合物（苯、苯酚、对甲酚）和硫化合物（甲硫醇、二甲基硫醚、二甲基二硫醚）及其与甲醇或甲苯混合物性质的具体例子。
