Sökning: "crystal structure prediction"

Visar resultat 11 - 15 av 31 avhandlingar innehållade orden crystal structure prediction.

  1. 11. Modeling of voltage-gated ion channels

    Författare :Pär Bjelkmar; Erik Lindahl; Toby W. Allen; Stockholms universitet; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; Molecular modeling; Molecular dynamics; Voltage-gating; Ion channels; Protein structure prediction; Chemistry; Kemi; biokemi; inriktning teoretisk kemi; Biochemistry with Emphasis on Theoretical Chemistry;

    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

  3. 12. Grain Boundary Structure of YBa2Cu3O7-δ High Tc Superconductors

    Författare :José A Alarco; Chalmers tekniska högskola; []
    Nyckelord :TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY;

    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

  4. 13. Computational Analysis of Aqueous Drug Solubility – Influence of the Solid State

    Författare :Carola Wassvik; Per Artursson; Anders G Holmén; Valentino J. Stella; Uppsala universitet; []
    Nyckelord :Pharmaceutics; intrinsic solubility; solubility prediction; drug solubility; solid state; melting point; enthalpy of melting; entropy of melting; solvation; free energy of hydration; QSPR; multivariate analysis; PCA; PLS; Galenisk farmaci;

    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

  5. 14. Computational Prediction and Analysis of Protein-Carbohydrate and Protein-Protein Interactions

    Författare :Ashok Krishna Chaitanya Koppisetty; Chalmers tekniska högskola; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Arylsulfatase-A; Norovirus VA387; Molecular Dynamics; Saposin B; Computational Docking;

    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

  7. 15. Calculations of Linear and Nonlinear Optical Properties of Ionic Crystal Surfaces and Fullerenes

    Författare :Erik Westin; Chalmers tekniska högskola; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES;

    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