Search for dissertations about: "implicit solvent"

Showing result 1 - 5 of 11 swedish dissertations containing the words implicit solvent.

  1. 1. A multivariate approach to characterization of drug-like molecules, proteins and the interactions between them

    University dissertation from Umeå : Kemi

    Author : Anton Lindström; Umeå universitet.; [2008]
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; binding affinity; prediction; CAMD; principal component analysis PCA ; partial least squares projections to latent structures PLS ; MM-GB-SA; MM-PB-SA; docking; geometry optimization; protein secondary structure characterization; implicit solvent; generalized-Born; Poisson-Boltzmann; molecular mechanics MM ; drug discovery; bindningsaffinitet; prediktion; dockning; geometrioptimering; sekundärstruktur; matematisk vattenmodel; generalized-Born; Poisson-Boltzmann; molekylmekanik MM ; läkemedelsdesign; principal komponent analys PCA ; partial least squares projections to latent structures PLS ; MM-GB-SA; MM-PB-SA; NATURAL SCIENCES Chemistry Other chemistry; NATURVETENSKAP Kemi Övrig kemi;

    Abstract : En sjukdom kan många gånger härledas till en kaskadereaktion mellan proteiner, co-faktorer och substrat. Denna kaskadreaktion blir många gånger målet för att behandla sjukdomen med läkemedel. För att designa nya läkemedelsmoleyler används vanligen datorbaserade verktyg. READ MORE

  2. 2. Prediction, modeling, and refinement of protein structure

    University dissertation from Stockholm : Department of Biochemistry and Biophysics, Stockholm University

    Author : Per Larsson; Stockholms universitet.; [2010]
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; Protein structure prediction; Multiple alignments; Quality assessment; Molecular dynamics; Implicit solvent; Refinement; NATURAL SCIENCES Biology Other biology Bioinformatics; NATURVETENSKAP Biologi Övrig biologi Bioinformatik; NATURAL SCIENCES Chemistry Theoretical chemistry Bioinformatics; NATURVETENSKAP Kemi Teoretisk kemi Bioinformatik; NATURAL SCIENCES Chemistry Theoretical chemistry Statistical mechanics; NATURVETENSKAP Kemi Teoretisk kemi Statistisk mekanik; Biochemistry; biokemi;

    Abstract : Accurate predictions of protein structure are important for understanding many processes in cells. The interactions that govern protein folding and structure are complex, and still far from completely understood. However, progress is being made in many areas. Here, efforts to improve the overall quality of protein structure models are described. READ MORE

  3. 3. Double Layer Forces: the Role of Molecular Solvents

    University dissertation from Stockholm : Department of Biochemistry and Biophysics, Stockholm University

    Author : Luis Pegado; Lunds universitet.; Lund University.; [2010]
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; Dielectric continuum model; molecular solvent; Stockmayer fluid; electrical double layer; ion-ion correlations; Monte Carlo simulations; thermodynamic modeling; pressure curves; interaction free energy; packing effects;

    Abstract : The dielectric continuum model has rightfully been and continues to be a major workhorse for theory and modelling in Surface and Colloid Chemistry. Due to the implicit description of water, entering only as a scaling constant for charge-charge interactions, one would not expect it to work for short distances. READ MORE

  4. 4. Theoretical Studies on Water Oxidation Catalysts - from Solvent to Interfaces

    University dissertation from Kungliga Tekniska högskolan

    Author : Shaoqi Zhan; KTH.; [2019]
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; Theoretical Chemistry and Biology; Teoretisk kemi och biologi;

    Abstract : Water splitting contains two half-reactions, the water oxidation reaction and the hydrogen reduction reaction. In water oxidation, protons and electrons will be generated to offer two elemental components for production of fuels, such as H2 and CH3OH. READ MORE

  5. 5. Theoretical Studies Using Simple Ionic Liquid Models

    University dissertation from Lund University

    Author : Hongduo Lu; Lunds universitet.; Lund University.; [2018-12]
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; Room Temperature Ionic Liquids; Coarse-Grained Models; Differential Capacitance; Monte Carlo; Classical Density Functional Theory; Room Temprerature Ionic Luqids; coarse-grained model; differential capacitance; Monte Carlo simulation; Classical Density Functional Theory;

    Abstract : Room Temperature Ionic Liquids (RTILs) are organic salts that melt below 100 degrees Celsius. The advantages of RTILs, such as high ionic concentrations and low melting points, promote several potential applications. For instance, RTILs could be utilized in manufacturing energy storage devices, and as efficient solvents. READ MORE