{"title":"Geometry-based simulation of the hydration of small molecules","authors":"T. H. Plumridge, G. Steel, R. Waigh","doi":"10.1039/B003723K","DOIUrl":null,"url":null,"abstract":"The behaviour of water structure-makers and breakers is of practical importance in protein folding in aqueous solution (G. Nemethy, Angew. Chem., Intl. Ed. Engl., 1967, 6, 195), but the mechanism for this process is not fully understood (K. A. T. Silverstein, A. D. J. Haymet and K. A. Dill, J. Am. Chem. Soc., 1998, 120, 3166). A computer simulation has been developed, of water structure around solutes, using only hydrogen bond geometry data rather than traditional forcefield methods. The simulation builds networks of hydrogen bonded water around structure-makers such as sulfate and phosphate, but not around structure-breakers such as urea and guanidinium. We have tested the software with a preliminary set of 17 varying solutes and our results are generally consistent with existing practical data","PeriodicalId":20106,"journal":{"name":"PhysChemComm","volume":"26 1","pages":"36-41"},"PeriodicalIF":0.0000,"publicationDate":"2000-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"19","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"PhysChemComm","FirstCategoryId":"1085","ListUrlMain":"https://doi.org/10.1039/B003723K","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"","JCRName":"","Score":null,"Total":0}
引用次数: 19
Abstract
The behaviour of water structure-makers and breakers is of practical importance in protein folding in aqueous solution (G. Nemethy, Angew. Chem., Intl. Ed. Engl., 1967, 6, 195), but the mechanism for this process is not fully understood (K. A. T. Silverstein, A. D. J. Haymet and K. A. Dill, J. Am. Chem. Soc., 1998, 120, 3166). A computer simulation has been developed, of water structure around solutes, using only hydrogen bond geometry data rather than traditional forcefield methods. The simulation builds networks of hydrogen bonded water around structure-makers such as sulfate and phosphate, but not around structure-breakers such as urea and guanidinium. We have tested the software with a preliminary set of 17 varying solutes and our results are generally consistent with existing practical data
水结构制造者和破坏者的行为在水溶液中蛋白质折叠中具有实际意义(G. Nemethy, Angew.)。化学。, Intl。艾德,心血管病。(K. A. T. Silverstein, A. D. J. Haymet和K. A. Dill, J. Am.)。化学。Soc。, 1998, 120, 3166)。计算机模拟了溶质周围的水结构,只使用氢键几何数据,而不是传统的力场方法。该模拟在硫酸盐和磷酸盐等结构生成物周围构建了氢键水网络,但没有在尿素和胍等结构破坏物周围构建。我们对软件进行了17种不同溶质的初步测试,结果与现有的实际数据基本一致