天冬氨酸在方解石（104）表面吸附特性的模拟研究

Simulation Study on Adsorption Characteristics of Aspartate on the Calcite (104) Surface.

作者信息

Shang Pengpeng, Dou Kunpeng, Li Chun, Guo Dabo, Yuan Guang

机构信息

College of Information Science and Engineering, Ocean University of China, Qingdao, Shandong Province 266100, China.

出版信息

ACS Omega. 2025 Sep 14;10(37):42218-42223. doi: 10.1021/acsomega.5c00728. eCollection 2025 Sep 23.

DOI:10.1021/acsomega.5c00728

PMID:41018608

原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC12461421/

Abstract

The adsorption properties of HO and aspartate (ASP) molecules on the calcite (104) surface were calculated by the density functional theory (DFT) method, and the adsorption configurations of different surface structures were compared. The results show that the adsorption of ASP molecules on the surface of calcite is stronger than that of HO molecules, and it is easier to bind to the surface of calcite. The adsorption energy of the ASP molecule on the surface of the steps is obviously higher than that on the terraces, which is more conducive to the adsorption of amino acids. These results contribute to understanding the mechanism by which ASP molecules participate in the formation of calcite structures in organisms.

摘要

采用密度泛函理论（DFT）方法计算了HO和天冬氨酸（ASP）分子在方解石（104）表面的吸附特性，并比较了不同表面结构的吸附构型。结果表明，ASP分子在方解石表面的吸附比HO分子更强，且更容易与方解石表面结合。ASP分子在台阶表面的吸附能明显高于在平台表面的吸附能，这更有利于氨基酸的吸附。这些结果有助于理解ASP分子参与生物体内方解石结构形成的机制。