Theoretical Study of Hydrated Cd~（2＋） Interactions with Guanine

• 作者: 吴克琛 李巧红 洒荣建 王敏 韦永勤
• 来源期刊: 结构化学
• 学科: 化学
• 关键词: 鸟嘌呤 水合 相互作用 镉 模型模拟 能量分析 稳定化能 自然键轨道
• 年，卷（期）: 2012,（1）
• 页码范围: 139-148
• 页数: 10页
• 分类号: O614.121|TQ172.14
• 语种: 英文

摘要

Theoretical study was performed to investigate how the hydration of cadmium ca-tion influences the structure and properties of guanine.The aqueous environment was simulated by both explicit solvent（1-5 water molecules） model and implicit solvent model.For complexes in which Cd2＋ attached to the N（7） and O（6） sites of guanine,energy analysis together with the Natural Bonding Orbital（NBO） analysis were performed to elucidate the bonding characteristics in detail.The most stable structures are penta-coordinate complexes without aqua ligand located at the guanine site.Higher number of water ligands corresponds to higher stabilization energies.Average bonding energies of G-Cd increase with the number of water molecules.Bonding energies of water ligands depend on its position in the complexes.The charge distribution of guanine changed with increasing the number of water ligands,which may also influence the base-pairing pattern of guanine.There is positive charge transfer from guanine to aqua ligand as the number of the hydration waters increases.IEFPCM optimization has results comparable to the [CdG（H2O）5]2＋ structure 5a.

作者信息

序号	姓名	单位	发文数	被引次数	H指数	G指数
1	王敏	中国科学院福建物质结构研究所	186	1652	21.0	34.0
2	吴克琛	中国科学院福建物质结构研究所	14	42	4.0	6.0
3	韦永勤	中国科学院福建物质结构研究所	2	6	1.0	2.0
4	李巧红	中国科学院福建物质结构研究所	2	4	1.0	2.0
5	洒荣建	中国科学院福建物质结构研究所	2	0	0.0	0.0