期刊
JOURNAL OF PHYSICAL CHEMISTRY B
卷 112, 期 24, 页码 7280-7288出版社
AMER CHEMICAL SOC
DOI: 10.1021/jp711271z
关键词
-
资金
- Engineering and Physical Sciences Research Council [GR/S24114/01] Funding Source: researchfish
The nature of glycine-glycine interactions in aqueous solution has been studied using molecular dynamics simulations at four different concentrations and, in each case, four different temperatures. Although evidence is found for formation of small, transient hydrogen-bonded clusters of glycine molecules, the main type of interaction between glycine molecules is found to be single N-H center dot center dot center dot O-C hydrogen bonds. Double-hydrogen-bonded dimers, which have often been cited as a significant species present in aqueous solutions of glycine, are only observed infrequently. When double-hydrogen-bonded dimers are formed, they dissociate quickly (typically within less than ca. 4 ps), although the broken hydrogen bonds have a higher than average probability of reforming. Several aspects of the clustering of glycine molecules are investigated as a function of both temperature and concentration, including the size distribution of glycine clusters, the radii of gyration of the clusters, and aspects of-the lifetimes of glycine-glycine hydrogen bonding by means of hydrogen-bond correlation functions. Diffusion coefficients for the glycine clusters and water molecules are also investigated and,provide results in realistic agreement with experimental results.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据