...
首页> 外文期刊>Crystal growth & design >Effect of Chondroitin 4-Sulfate on the Growth and Morphology of Calcium Oxalate Monohydrate: A Molecular Dynamics Study
【24h】

Effect of Chondroitin 4-Sulfate on the Growth and Morphology of Calcium Oxalate Monohydrate: A Molecular Dynamics Study

机译:硫酸软骨素对一水草酸钙生长和形态的影响:分子动力学研究

获取原文
获取原文并翻译 | 示例
           

摘要

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.
机译:经典的分子动力学(MD)模拟用于研究硫酸软骨素4(Ch4S)的二聚体与一水草酸钙矿物(COM)的(100),(010)和(121)表面的相互作用。 Ch4S糖胺聚糖与肾脏结石的生物矿化过程有关。在溶剂水存在下,矿物表面和二糖的MD模拟使我们能够计算出糖在COM表面的吸附能。计算表明,Ch4S主要通过硫酸盐,羧酸盐和乙酰胺官能团的羰基与COM相互作用。相互作用的方式和强度取决于二糖相对于表面的方向以及Ch4S取代与糖竞争在COM表面上吸附位点的水分子相互作用的能力。与(100)表面相比,Ch4S与(010)表面的结合更牢固,从而在计算的晶体形态中导致[001] / [010]长宽比更加明显。

著录项

相似文献

  • 外文文献
  • 中文文献
  • 专利
获取原文

客服邮箱:kefu@zhangqiaokeyan.com

京公网安备:11010802029741号 ICP备案号:京ICP备15016152号-6 六维联合信息科技 (北京) 有限公司©版权所有
  • 客服微信

  • 服务号