Search for dissertations about: "molecular dynamics simulation"

Showing result 1 - 5 of 135 swedish dissertations containing the words molecular dynamics simulation.

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

    University dissertation from Uppsala : Acta Universitatis Upsaliensis

    Author : Tomas Hansson; Uppsala universitet.; [1998]
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; Molecular biology; molecular dynamics simulation; free energy; linear response; drug design; empirical valence bond; HIV protease; protein tyrosine phosphatase; Molekylärbiologi; NATURAL SCIENCES Biology Cell and molecular biology Molecular biology; NATURVETENSKAP Biologi Cell- och molekylärbiologi Molekylärbiologi; molekylärbiologi; Molecular Biology;

    Abstract : 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. READ MORE

  2. 2. Algorithms for Molecular Dynamics Simulations

    University dissertation from Stockholm : Institutionen för fysikalisk kemi, oorganisk kemi och strukturkemi

    Author : Fredrik Hedman; Stockholms universitet.; [2006]
    Keywords : 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; NATURAL SCIENCES Chemistry Physical chemistry; NATURVETENSKAP Kemi Fysikalisk kemi;

    Abstract : 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. READ MORE

  3. 3. Molecular Dynamics Simulations of Biomimetic Carbohydrate Materials

    University dissertation from Stockholm : KTH Royal Institute of Technology

    Author : Qiong Zhang; KTH.; [2011]
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; molecular dynamics simulation; carbohydrate; cellulose; xyloglucan; cyclodextrin; NATURAL SCIENCES Biology Cell and molecular biology Molecular biology; NATURVETENSKAP Biologi Cell- och molekylärbiologi Molekylärbiologi;

    Abstract : 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. READ MORE

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

    University dissertation from Uppsala : Acta Universitatis Upsaliensis

    Author : Anders Gotte; Uppsala universitet.; [2006]
    Keywords : Inorganic chemistry; molecular dynamics; diffusion; surface dynamics; ionic surfaces; Oorganisk kemi;

    Abstract : 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. READ MORE

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

    University dissertation from Umeå : Umeå universitet

    Author : Avazeh Hashemloo; Umeå universitet.; [2016]
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; diatomic molecular ion; linear Paul trap; rigid rotor; quantum rotational dynamics; wave-packet dynamics; time-dependent Schrödinger equation; stability;

    Abstract : 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. READ MORE