Sökning: "crystal structure prediction"
Visar resultat 11 - 15 av 31 avhandlingar innehållade orden crystal structure prediction.
11. Modeling of voltage-gated ion channels
Sammanfattning : The recent determination of several crystal structures of voltage-gated ion channels has catalyzed computational efforts of studying these remarkable molecular machines that are able to conduct ions across biological membranes at extremely high rates without compromising the ion selectivity. Starting from the open crystal structures, we have studied the gating mechanism of these channels by molecular modeling techniques. LÄS MER
12. Grain Boundary Structure of YBa2Cu3O7-δ High Tc Superconductors
Sammanfattning : The microstructures of YBa2Cu3O7-.delta. (YBCO) high Tc superconducting materials have been studied using analytical electron microscopy. The effects of processing parameters on the interfacial microstructures have been investigated in both bulk materials and thin films. LÄS MER
13. Computational Analysis of Aqueous Drug Solubility – Influence of the Solid State
Sammanfattning : Aqueous solubility is a key parameter influencing the bioavailability of drugs and drug candidates. In this thesis computational models for the prediction of aqueous drug solubility were explored. LÄS MER
14. Computational Prediction and Analysis of Protein-Carbohydrate and Protein-Protein Interactions
Sammanfattning : The structure and energetics of protein-carbohydrate and protein-protein interactions are of great interest due to their importance in many biological phenomena. Two cases of protein-carbohydrate interactions and one case of protein-protein interactions were predicted and analyzed using existing computational methods. LÄS MER
15. Calculations of Linear and Nonlinear Optical Properties of Ionic Crystal Surfaces and Fullerenes
Sammanfattning : Electronic and optical properties of ionic crystal surfaces and fullerenes have been studied by means of cluster calculations based on the Local Density Approximation (LDA) method using a numerical LCAO approach. The calculations for the bulk, stoichiometric and non-stoichiometric (111) surfaces of the divalent ionic crystals, CaF2 and BaF2, were based on the construction of an appropriate cluster of Ba++/Ca++ and F- ions representing a local environment of the specific system. LÄS MER