天冬氨酸与碳酸钙相互作用的原子性研究:模型的发展。

IF 3.1 3区 化学 Q2 CHEMISTRY, PHYSICAL
Raffaella Demichelis, Blake I Armstrong, Paolo Raiteri, Julian D Gale
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引用次数: 0

摘要

开发能够获得原子尺度信息的模型对于扩大我们对界面过程的理解至关重要,这些界面过程使生物矿物能够在非生物和生物地球化学环境中形成和生长。在这项工作中,最近开发的模拟生物矿化环境中天冬氨酸物种的电位模型已与最新的碳酸钙电位模型相结合。对力场参数进行了改进和验证,对离子对形成动力学和自由能的预测具有较高的准确性。讨论了两种不同的方法来模拟天冬氨酸与碳酸盐阴离子之间的相互作用,并进行了天冬氨酸在碳酸钙矿物表面上的初步模拟。本文以醋酸盐和单斜水晶石的{020}表面为模型系统,讨论了分子在矿物表面精确结合自由能的预测步骤。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
Atomistic insight into the interaction of aspartic acid species with calcium carbonate: model development.

The development of models that allow access to atomic-scale information is crucial for expanding our understanding of interfacial processes that enable the formation and growth of biominerals in both abiotic and biogeochemical environments. In this work, a recently developed potential model for the simulation of aspartic acid species in biomineralization environments has been combined with the most recent calcium carbonate potential model. Force field parameters have been refined and validated, demonstrating high accuracy in predicting ion pair formation dynamics and free energy. Two different options to model the interaction between aspartic acid species and carbonate anions have been discussed, and preliminary simulations of aspartic acid on calcium carbonate mineral surfaces have been performed. The steps to predict accurate binding free energies of molecules on mineral surfaces have been discussed using acetate and the {020} surface of monoclinic vaterite as a model system.

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来源期刊
Faraday Discussions
Faraday Discussions 化学-物理化学
自引率
0.00%
发文量
259
期刊介绍: Discussion summary and research papers from discussion meetings that focus on rapidly developing areas of physical chemistry and its interfaces
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