Sökning: "molecular dynamics simulation"

Visar resultat 1 - 5 av 189 avhandlingar innehållade orden molecular dynamics 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

  2. 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

  3. 3. Algorithms for Molecular Dynamics Simulations

    Författare :Fredrik Hedman; Aatto Laaksonen; Tom Darden; Stockholms universitet; []
    Nyckelord :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

  4. 4. Dynamics in Ceria and Related Materials from Molecular Dynamics and Lattice Dynamics

    Författare :Anders Gotte; Kersti Hermansson; Micael Baudin; Anatoly Belonoshko; Uppsala universitet; []
    Nyckelord :Inorganic chemistry; molecular dynamics; diffusion; surface dynamics; ionic surfaces; Oorganisk kemi;

    Sammanfattning : In discussions of heterogeneous catalysis and other surface-related phenomena, the dynamical properties of the catalytic material are often neglected, even at elevated temperatures. An example is the three-way catalyst (TWC), used for treatment of exhaust gases from combustion engines operating at several hundred degrees Celsius. LÄS MER

  5. 5. Numerical simulation of the dynamics of a trapped molecular ion

    Författare :Avazeh Hashemloo; Claude Dion; Michael Drewsen; Umeå universitet; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; diatomic molecular ion; linear Paul trap; rigid rotor; quantum rotational dynamics; wave-packet dynamics; time-dependent Schrödinger equation; stability;

    Sammanfattning : This thesis explores the dynamics of a heteronuclear diatomic molecular ion, possessing a permanent electric dipole moment, µ, which is trapped in a linear Paul trap and can interact with an off-resonance laser field. To build our model we use the rigid-rotor approximation, where the dynamics of the molecular ion are limited to its translational and rotational motions of the center-of-mass. LÄS MER