Sökning: "molecular dynamics simulations"

Visar resultat 1 - 5 av 382 avhandlingar innehållade orden molecular dynamics simulations.

  1. 1. Algorithms for Molecular Dynamics Simulations

    Författare :Fredrik Hedman; Aatto Laaksonen; Tom Darden; Stockholms universitet; []
    Nyckelord :NATURAL SCIENCES; NATURVETENSKAP; NATURVETENSKAP; NATURAL SCIENCES; molecular dynamics; MD; first principles molecular dynamics; quantum mechanics; liquid water; parallel algorithm; data parallel; MPI; Coulombic interaction; Ewald summation; nonuniform fast Fourier transform; FFT; FFTW; NFFT; ENUF; Physical chemistry; Fysikalisk kemi;

    Sammanfattning : Methods for performing large-scale parallel Molecular Dynamics(MD) simulations are investigated. A perspective on the field of parallel MD simulations is given. Hardware and software aspects are characterized and the interplay between the two is briefly discussed. LÄS MER

  2. 2. Structure, Dynamics and Thermodynamics of Liquid Water : Insights from Molecular Simulations

    Författare :Kjartan Thor Wikfeldt; Lars G. M. Pettersson; Francesco Sciortino; Stockholms universitet; []
    Nyckelord :NATURAL SCIENCES; NATURVETENSKAP; Liquid water; supercooled water; diffraction; structure modeling; molecular dynamics; x-ray spectroscopy; EXAFS; SAXS; Physics; Fysik; Theoretical Physics; teoretisk fysik;

    Sammanfattning : Water is a complex liquid with many unusual properties. Our understanding of its physical, chemical and biological properties is greatly advanced after a century of dedicated research but there are still many unresolved questions. LÄS MER

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

    Författare :Daniel Schlesinger; Lars G. M. Pettersson; Paola Gallo; Stockholms universitet; []
    Nyckelord :NATURAL SCIENCES; NATURVETENSKAP; 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

  4. 4. Molecular Dynamics Simulations of Biomimetic Carbohydrate Materials

    Författare :Qiong Zhang; Hans Ågren; Robert J. Woods; KTH; []
    Nyckelord :NATURAL SCIENCES; NATURVETENSKAP; 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

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

    Författare :Tomas Hansson; Uppsala universitet; []
    Nyckelord :NATURAL SCIENCES; NATURVETENSKAP; 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