Sökning: "molecular dynamics"

Visar resultat 11 - 15 av 1129 avhandlingar innehållade orden molecular dynamics.

  1. 11. Conformational Dynamics of Carbohydrates Studied by NMR Spectroscopy and Molecular Simulations

    Författare :Jennie Östervall; Göran Widmalm; C. Allen Bush; Stockholms universitet; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Carbohydrates; NMR; Molecular Dynamics; Conformation; Dynamics; Residual Dipolar Couplings; Cyclodextrins; Oligosaccharides; Organic chemistry; Organisk kemi;

    Sammanfattning : Carbohydrates play important roles in biological processes. Their function is closely related to their conformation. In this thesis, conformational studies of carbohydrates by NMR spectroscopy and molecular dynamics computer simulations are described. LÄS MER

  3. 12. Molecular recognition and dynamics in proteins studied by NMR

    Författare :Johan Wallerstein; Biofysikalisk kemi; []
    Nyckelord :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;

    Sammanfattning : 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). LÄS MER

  4. 13. Molecular Dynamics Simulations of Fluid Lipid Membranes

    Författare :Erik G. Brandt; Olle Edholm; Mats Wallin; Markus Deserno; KTH; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; biological fluid dynamics; biomembranes; hydrodynamics; lipid bilayers; molecular dynamics; neutron spin echo;

    Sammanfattning : Lipid molecules form thin biological membranes that envelop all living cells, and behave as two-dimensional liquid sheets immersed in bulk water. The interactions of such biomembranes with their environment lay the foundation of a plethora of biological processes rooted in the mesoscopic domain - length scales of 1-1000 nm and time scales of 1-1000 ns. LÄS MER

  5. 14. Computational Modeling of Biological Membrane and Interface Dynamics

    Författare :Erik Lindahl; KTH; []
    Nyckelord :Molecular dynamics; solvent diffusion; phospholipid bilayers; mesoscopic dynamics; undulations; peristaltic motions; local virial; lateral pressure profiles; NMR relaxation; reorientation dynamics; diffusion; bilayer aggregation;

    Sammanfattning : .... LÄS MER

  7. 15. 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