Search for dissertations about: "molecular dynamics model"

Showing result 1 - 5 of 402 swedish dissertations containing the words molecular dynamics model.

  2. 1. Molecular recognition and dynamics in proteins studied by NMR

    Author : Johan Wallerstein; Biofysikalisk kemi; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; Chemical exchange; Conformational entropy; Entropy; Galectin-3; Isothermal Titration Calorimetry; ITC; Model-free formalism; Molecular recognition; Nuclear Magnetic Resonance; NMR; PGB1; Protein dynamics; Protein–ligand interactions; Proton-transfer reactions; Spin relaxation; Viscosity; Chemical exchange; Conformational entropy; Entropy; Galectin-3; Isothermal Titration Calorimetry; ITC; Model-free formalism; Molecular recognition; Nuclear Magnetic Resonance; NMR; PGB1; Protein dynamics; Protein–ligand interactions; Proton-transfer reactions; Spin relaxation; Viscosity;

    Abstract : Knowledge of dynamics in protein is very important in the description of protein function and molecular recognition. The thesis investigates protein dynamics on time-scales from milli- to sub-nanosecond, with focus on the latter, using NMR spin relaxation experiments on two proteins, the 138-residue carbohydrate recognition domain of galectin-3 (Gal3C) and the 56-residue B1 domain of bacterial protein G (PGB1). READ MORE

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

    Author : Anders Gotte; Kersti Hermansson; Micael Baudin; Anatoly Belonoshko; Uppsala universitet; []
    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. 3. Fingerprints of light-induced molecular transients : from quantum chemical models of ultrafast x-ray spectroscopy

    Author : Jesper Norell; Michael Odelius; Sang-Kil Son; Stockholms universitet; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; time-resolved x-ray spectroscopy; quantum chemistry; electronic structure; multi-configurational self-consistent field; density functional theory; molecular dynamics; Born-Oppenheimer dynamics; non-adiabatic dynamics; proton-transfer; charge-transfer; solvatization; Dyson orbital; teoretisk fysik; Theoretical Physics;

    Abstract : Absorption of sunlight generates renewable electricity and powers the growth of plants, but also causes severe damage both to synthetic materials and biological tissue. The wildly varying outcomes of these light-induced processes are ultimately determined by much slighter differences in their underlying reaction pathways, induced by the transient properties of short-lived and miniscule molecules; a powerful approach to their detection and characterization is offered by ultrafast x-ray spectroscopy, with identification of spectral fingerprints and further guidance from quantum chemical models. READ MORE

  6. 4. Numerical simulation of the dynamics of a trapped molecular ion

    Author : Avazeh Hashemloo; Claude Dion; Michael Drewsen; Umeå universitet; []
    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

  7. 5. Computer simulations of electronic energy transfer and a molecular dynamics study of a decapeptide

    Author : Maria Lindberg; Umeå universitet; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; Electronic energy transfer; Monte Carlo simulations; two-particle model; GAF-theory; anisotropic systems; fluorescence depolarization ratios; Brownian Dynamics; rotating donors; Molecular Dynamics; peptide; renin inhibitor;

    Abstract : Electronic energy transfer has been investigated in pure donor systems by means of computer simulations. Calculated properties were the probability that the initially excited donor is excited at a time t after the excitation, Gs(t), the mean square displacement of the excitation and different fluorescence observables. READ MORE