This thesis presents the results of classical molecular dynamics simulations (MD) of the adsorption of the glycosaminoglycan chondroitin 4-sulfate (Ch4S) on two of the inorganic components of kidney stones: hydroxyapatite and calcium oxalate monohydrate. First, MD has been employed to study the interactions of the two saccharides of Ch4S with two important (0001) and (01-10) surfaces of hydroxyapatite in the presence of solvent. MD simulations of the mineral surfaces and the saccharides in the presence of solvent water allows the calculation of the adsorption energies of the saccharides on the HAP surfaces, and reveals detailed information about the interacting groups and solvent effects. A similar analysis is carried out using a dimer of Ch4S with the three relevant (100), (010) and (12-1) calcium oxalate monohydrate surfaces, after a reliable set of potential parameters is derived and carefully tested assuring it is indeed able to reproduce the crystal geometries and properties. Additionally, it allows the creation and relaxation of multiple surfaces to construct the theoretical equilibrium morphology resembling the one found in the experiment. A study of the influence of background ions in solution on the reactivity of the surfaces of calcium oxalate monohydrate is initiated.
| Identifer | oai:union.ndltd.org:bl.uk/oai:ethos.bl.uk:668434 |
| Date | January 2015 |
| Creators | Ruiz Hernandez, S. E. |
| Publisher | University College London (University of London) |
| Source Sets | Ethos UK |
| Detected Language | English |
| Type | Electronic Thesis or Dissertation |
| Source | http://discovery.ucl.ac.uk/1468444/ |
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