Morris Rhiannon, Chappell Helen F, Scott Andrew J, Borissova Antonia, Smith James
School of Food Science and Nutrition, University of Leeds, Woodhouse Lane, Leeds LS2 9JT, U.K.
School of Chemical and Process Engineering, University of Leeds, Woodhouse Lane, Leeds LS2 9JT, U.K.
Cryst Growth Des. 2024 Sep 18;24(19):8063-8075. doi: 10.1021/acs.cgd.4c01032. eCollection 2024 Oct 2.
We use modeling (CASTEP) to help elucidate the crystallization phenomena and chemistry behind kidney stone composition and formation. To explore the stone formation process, we have constructed a surface model of calcium oxalate dihydrate-the mineral most commonly found in patients with hypercalciuria and modeled stone growth, by simulating further calcium oxalate adsorption onto the surface (-7.446 eV, -0.065 eV/atom). Furthermore, urine analysis of kidney stone patients has previously revealed that their urine contains higher concentrations of phospholipids compared to healthy individuals. Therefore, to investigate the interactions between urinary macromolecules and the growing crystal surfaces at an atomic level, we have performed molecular dynamics simulations of phosphocholine adsorption on calcium oxalate surfaces. We have shown that the phosphocholine headgroups become entrapped within the growing crystal and the lowest energy structures (-18.008 eV, -0.0396 eV/atom) are those where the calcium oxalate dihydrate surfaces have become disrupted, with reorganization of their crystallographic structure. Urinary calculi (kidney stones) are a common ailment affecting around 10% of the world's population and resulting in nearly 90,000 finished consultant episodes (FCE) each year in the United Kingdom [Hospital Episode Statistics, Admitted Patient Care-England, 2011-12 NHS Digital, 2021-2022. https://digital.nhs.uk/data-and-information/publications/statistical/hospital-admitted-patient-care-activity/hospital-episode-statistics-admitted-patient-care-england-2011-12].
我们使用建模软件（CASTEP）来帮助阐明肾结石成分及形成背后的结晶现象和化学过程。为了探究结石形成过程，我们构建了二水合草酸钙的表面模型——这是高钙尿症患者中最常见的矿物质，并通过模拟草酸钙在表面的进一步吸附（-7.446电子伏特，-0.065电子伏特/原子）来模拟结石生长。此外，此前对肾结石患者的尿液分析表明，与健康个体相比，他们的尿液中磷脂浓度更高。因此，为了在原子水平上研究尿液中的大分子与正在生长的晶体表面之间的相互作用，我们对磷酸胆碱在草酸钙表面的吸附进行了分子动力学模拟。我们发现，磷酸胆碱的头部基团被困在正在生长的晶体中，能量最低的结构（-18.008电子伏特，-0.0396电子伏特/原子）是二水合草酸钙表面被破坏且晶体结构发生重组的结构。尿路结石（肾结石）是一种常见疾病，影响着全球约10%的人口，在英国每年导致近90000次完整的会诊病例（FCE）[医院事件统计，英格兰住院患者护理——2011 - 12年国民保健服务数字信息，2021 - 2022年。https://digital.nhs.uk/data - and - information/publications/statistical/hospital - admitted - patient - care - activity/hospital - episode - statistics - admitted - patient - care - england - 2011 - 12]
