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引用本文格式: Wang Qun,Sun Yu-Xi,Zhao Hong,Pan wenhui,Ma yan,Ma cui. Solvent Effect on the Adsorption Behavior of Anionic Aspartic Acid on HA (110) Surface by Density Functional Theory [J]. J. At. Mol. Phys., 2019, 36: 554 (in Chinese) [王群,孙玉希,赵洪,潘文慧,马燕,马萃. 溶剂化效应对阴离子型天冬氨酸在HA (110)表面吸附行为影响的密度泛函理论研究 [J]. 原子与分子物理学报, 2019, 36: 554]
 
溶剂化效应对阴离子型天冬氨酸在HA (110)表面吸附行为影响的密度泛函理论研究
Solvent Effect on the Adsorption Behavior of Anionic Aspartic Acid on HA (110) Surface by Density Functional Theory
摘要点击 119  全文点击 23  投稿时间:2018-06-27  修订日期:2018-07-29
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DOI编号   
中文关键词   溶剂化效应  密度泛函理论  阴离子型天冬氨酸  HA (110)
英文关键词   Solvent effect  Density functional theory  Anionic aspartic acid  HA (110).
基金项目   
作者单位E-mail
王群 绵阳师范学院生命科学与技术学院 carlcili@163.com 
孙玉希 绵阳师范学院光致功能材料重点实验室 yuxisun@163.com 
赵洪 绵阳师范学院生命科学与技术学院 zthx2001@163.com 
潘文慧 绵阳师范学院生命科学与技术学院  
马燕 绵阳师范学院生命科学与技术学院  
马萃 绵阳师范学院生命科学与技术学院  
中文摘要
    本工作用密度泛函理论研究了溶剂化效应对阴离子型天冬氨酸在HA (110)表面的吸附影响. 通过分析相互作用能, 态密度, 布居电荷, 差分电荷密度发现阴离子型天冬氨酸在真空条件下(Vacuum)与HA (110)表面主要形成“monodenate” Ca-O和 “bridge bidenate” O-Ca-O相互作用, 在隐形溶剂水分子(COSMO Water, CW)中也存在上述两种相互作用; 在水环境条件下(Water Environment, WE), 主要在天冬氨酸的羧基, 水分子和HA表面的PO4 之间形成“water-bridge”氢键; 在水层条件下(Water Layer, WL), 主要形成“bridge bidenate” O-Ca-O相互作用, “water-bridge”氢键以及天冬氨酸中氨基与水分子形成的氢键. 而且, 研究发现ASP-HA (110)-WL模型中吸附能最大, 其次是ASP-HA (110)-Vacuum模型, 然后是ASP-HA (110)-CW模型, 吸附能最小的模型是ASP-HA (110)-WE. 研究结果表明在隐形溶剂水分子条件下, ASP在HA (110)表面吸附相对于真空条件下有所减小. 当ASP中羧基在被水分子包围的水环境条件下, 由于水分子阻碍了Ca-O静电相互作用, 所以吸附达到最低. 在水层条件下, HA (110)表面有一层水分子, 但是未完全阻挡ASP中羧基时, 羧基仍然可以与HA (110)表面的Ca原子形成Ca-O相互作用, 此时吸附相对于水环境大大增大, 但对于真空条件仍然有所减小. 研究结果有望为氨基酸在不同溶剂中的应用提供有价值的理论指导.
英文摘要
    In this work, the solvent effect on the adsorption of anionic aspartic acid on HA (110) surface was studied by the density functional theory (DFT). The adsorption energies, densities of states, population charges and difference charge density were analyzed. The "monodenate" Ca-O and "bridge bidenate" O-Ca-O interactions are formed between anionic aspartic acid (ASP) and HA (110) surfaces under vacuum and COSMO-water conditions. In the water environment (WE) condition, "water-bridge" hydrogen bonds (H-bonds) are formed among the -COO-, H2O and PO4 in HA. In the water layer (WL) condition, there are not only "bridge bidenate" O-Ca-O interactions, but also a "water-bridge" H-bond and a H-bond between the –NH2 of ASP and H2O. In addition, the adsorption energy results suggested that there is the largest interaction of ASP-HA (110)-WL model, the ASP-HA (110)-Vacuum model is the second, the ASP-HA (110)-CW model is the third, and the ASP-HA (110)-WE model is the lowest. Furthermore, the results showed that the adsorption of ASP on the HA (110) surface is lower in the COSMO-water condition than that in vacuum. When the -COO- is surrounded by water molecules, the adsorption is the lowest due to the inhibition of the main Ca-O electrostatic interaction. However, when there is a water layer on the HA (110) surface in the ASP-HA (110)-WL model, which does not block the –COO- in ASP completely, the –COO- can still interact with the Ca atom. Therefore, the adsorption is the relative larger in the ASP-HA (110)-WL model compared with that in the ASP-HA (110)-WE model, however, it is weaker compared with the ASP-HA (110)-Vacuum model. The conclusions are hopeful to provide valuable theoretical guidance on the interaction of amino acids and HA in different solvents.

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