Sökning: "Molecular simulation"

Visar resultat 1 - 5 av 306 avhandlingar innehållade orden Molecular simulation.

  1. 1. Ligand binding and enzyme catalysis studied by molecular dynamics simulations

    Författare :Tomas Hansson; Uppsala universitet; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Molecular biology; molecular dynamics simulation; free energy; linear response; drug design; empirical valence bond; HIV protease; protein tyrosine phosphatase; Molekylärbiologi; Molecular biology; Molekylärbiologi; molekylärbiologi; Molecular Biology;

    Sammanfattning : Molecular dynamics simulations and free energy calculations can be applied to biomolecular systems to predict ligand binding affinities. Combined with hybrid quantum-classical potential energy surfaces, such computations can also be used to probe enzymatic catalysis mechanisms. LÄS MER

  3. 2. Molecular Dynamics Simulations of Biomimetic Carbohydrate Materials

    Författare :Qiong Zhang; Hans Ågren; Robert J. Woods; KTH; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; molecular dynamics simulation; carbohydrate; cellulose; xyloglucan; cyclodextrin; Molecular biology; Molekylärbiologi;

    Sammanfattning : The present thesis honors contemporary molecular dynamics simulation methodologies which provide powerful means to predict data, interpret observations and widen our understanding of the dynamics, structures and interactions of carbohydrate systems. With this as starting point my thesis work embarked on several cutting edge problems summarized as follows. LÄS MER

  4. 3. Molecular Exchange in Colloidal Dispersions

    Författare :Alex Evilevitch; Kemiska institutionen; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; charged micoremulsion droplets; kinetics; mechanism.; Physical chemistry; Fysikalisk kemi; molecular transport; cell model; infinite dilution limit; turbidity measurements; oil solubilization; computer simulation; modeling; monomer diffusion; molecular exchange; Microemulsion droplets; oil droplets;

    Sammanfattning : This thesis is a study of molecular exchange between the aggregates in a colloidal dispersion. The problem of oil molecular transport at resolubilization of big oil drops by smaller microemulsion droplets is considered as an experimental model system. LÄS MER

  5. 4. Visualization and mesoscopic simulation in systems biology

    Författare :Martin Falk; Thomas Ertl; Germany University of Stuttgart Visualization Research Center; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Scientific Visualization; GPGPU; Simulation; Systems Biology; Model Development; Signal Transduction;

    Sammanfattning : Biological cells appear everywhere on earth. They might live on their own as unicellular organism, like bacteria, or might form complex organisms consisting of several thousands or millions of cells. Despite their small size of only a few micrometers, they are complex little miracles. LÄS MER

  7. 5. Molecular structure and dynamics of liquid water : Simulations complementing experiments

    Författare :Daniel Schlesinger; Lars G. M. Pettersson; Paola Gallo; Stockholms universitet; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; liquid water; supercooled water; molecular simulation; evaporative cooling; teoretisk fysik; Theoretical Physics;

    Sammanfattning : Water is abundant on earth and in the atmosphere and the most crucial liquid for life as we know it. It has been subject to rather intense research since more than a century and still holds secrets about its molecular structure and dynamics, particularly in the supercooled state, i. e. the metastable liquid below its melting point. LÄS MER