Ab Initio Molecular Dynamics Simulations of Phosphocholine Interactions with a Calcium Oxalate Dihydrate (110) Surface.

ABSTRACT: We use ab initio 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 ab initio molecular dynamics sim

SUBMITTER: Morris R 

PROVIDER: S-EPMC11450748 | biostudies-literature | 2024 Oct

REPOSITORIES: biostudies-literature