Effect of Chondroitin 4-Sulfate on the Growth and Morphology of Calcium Oxalate Monohydrate: A Molecular Dynamics Study
Effect of Chondroitin 4-Sulfate on the Growth and Morphology of Calcium Oxalate Monohydrate: A Molecular Dynamics Study
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DOI：
10.1021/acs.cgd.5b00747
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发表时间：
2015-09-01
影响因子：
3.8
通讯作者：
de Leeuw, Nora H.
中科院分区：
文献类型：
--
作者：
Hernandez, Sergio E. Ruiz;de Leeuw, Nora H.
采用经典分子动力学（MD）模拟方法研究了4-硫酸软骨素（Ch 4S）二聚体与一水草酸钙（COM）（100）、（010）和（121）表面的相互作用。Ch 4S糖胺聚糖与肾结石生物矿化过程的调节有关。MD模拟的矿物表面和二糖在溶剂水的存在下，使我们能够计算的COM表面上的吸附能。计算结果表明，CH_4S主要通过乙酰胺官能团的硫酸根、羧酸根和羰基与COM相互作用。相互作用的模式和强度取决于二糖相对于表面的取向和CH 4S取代与糖竞争COM表面上的吸附位点的水分子的相互作用的能力。Ch 4S与（010）表面的结合比与（100）表面的结合更强，导致计算的晶体形态中的[001]/[010]纵横比更显著。
Classical molecular dynamics (MD) simulations were used to study the interaction of a dimer of chondroitin 4-sulfate (Ch4S) with the (100), (010), and (121) surfaces of the mineral calcium oxalate monohydrate (COM). The Ch4S glycosaminoglycan has been implicated in the modulation of the biomineralization process of kidney stones. MD simulations of the mineral surfaces and the disaccharide in the presence of solvent water allowed us to compute the adsorption energies of the saccharides on the COM surfaces. The calculations show that Ch4S interacts with COM principally through the sulfate, the carboxylate, and the carbonyl of the acetyl amine functional groups. The mode and strength of the interaction depend on the orientation of the disaccharide with respect to the surface and the ability of the Ch4S to replace the interactions of the water molecules that compete with the saccharide for adsorption sites on the COM surface. Ch4S binds more strongly to the (010) surface than the (100) surface, leading to a more pronounced [001]/[010] aspect ratio in the calculated crystal morphology.