First-principles study of the adsorption of lysine on hydroxyapatite (1 0 0) surface

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• 作者：Zhaoyang Lou^a ; Qun Zeng^a ; Xiang Chu^a ; Fang Yang^a ; Duanwei He^a ; Mingli Yang^a ; ^{myang@scu.edu.cn} ; Mingli Xiang^b ; Xingdong Zhang^c ; Hongsong Fan^c ; ^{hsfan68@126.com}
• 关键词：Hydroxyapatite ; Lysine ; Density functional theory calculations ; Adsorption
• 刊名：Applied Surface Science
• 出版年：2012
• 期刊代码：6_01694332
• 类别：ms
• 出版时间：15 March, 2012
• 卷：258
• 期：11
• 页码：4911-4916
• 文件大小：1017 K

摘要

The adsorption of lysine (Lys) on hydroxyapatite (HA) (1 0 0) surface was studied using density functional theory calculations within the generalized gradient approximation framework. The optimal adsorption pattern was identified from a number of interactive Lys-HA structures. The carbonyl-O, amine-H and C_蓻-H atoms are active sites in Lys that interact directly with the Ca ion and phosphate-O atoms on the HA (1 0 0) surface, respectively. Multiple interactions were noted between Lys and HA surface. The adsorption is mainly stabilized by the CaO ionic bonding, followed by hydrogen bond and/or van der Waals interaction between phosphate-O and Lys-HA. Both the Lys and HA surface structures are subjected to some changes upon adsorption. The zwitterionic form of Lys was found more stable on the HA (1 0 0) surface than its neutral form. Our calculations reveal the structural characteristics and their variations for the Lys-HA systems, which are essential for understanding the interaction mechanism of biomolecules with inorganic biomaterials.