Sökning: "MD simulations"

Visar resultat 21 - 25 av 142 avhandlingar innehållade orden MD simulations.

  1. 21. New approaches to data-driven analysis and enhanced sampling simulations of G protein-coupled receptors

    Författare :Oliver Fleetwood; Lucie Delemotte; Erik Lindahl; Ulrich Zachariae; KTH; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; GPCR; G protein-coupled receptors; Molecular Dynamics; MD; Enhanced Sampling; beta2 adrenergic receptor; beta2; Biological Physics; Biologisk fysik;

    Sammanfattning : Proteins are large biomolecules that carry out specific functions within living organisms. Understanding how proteins function is a massive scientific challenge with a wide area of applications. In particular, by controlling protein function we may develop therapies for many diseases. LÄS MER

  3. 22. Molecular simulations of G protein-coupled receptors : A journey into structure-based ligand design and receptor function

    Författare :Pierre Matricon; Jens Carlsson; Bjørn Olav Brandsdal; Uppsala universitet; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; G Protein-Coupled Receptor; Molecular Dynamics Simulations; Free Energy Perturbation; Ligand Binding; Fragment-Based Lead Discovery; Molecular Docking Screens; Homology Modeling; GPCR Activation Mechanism; Biology with specialization in Molecular Biotechnology; Biologi med inriktning mot molekylär bioteknik;

    Sammanfattning : The superfamily of G protein-coupled receptors (GPCRs) contains a large number of important drug targets. These cell surface receptors recognize extracellular signaling molecules, which stimulates intracellular pathways that play major roles in human physiology. LÄS MER

  4. 23. On the mechanism of Urea-induced protein denaturation

    Författare :Matteus Lindgren; Per-Olof Westlund; Arnold Maliniak; Umeå universitet; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Chemical denaturation; Protein unfolding; urea; MD simulations; NMR spectroscopy; Biophysical chemistry; Biofysikalisk kemi; fysikalisk kemi; Physical Chemistry;

    Sammanfattning : It is well known that folded proteins in water are destabilized by the addition of urea. When a protein loses its ability to perform its biological activity due to a change in its structure, it is said to denaturate. LÄS MER

  5. 24. Computer simulations of ribosome reactions

    Författare :Stefan Trobro; Johan Åqvist; Arieh Warshel; Uppsala universitet; []
    Nyckelord :Molecular biology; ribosomal termination; Empirical valence bond; peptidyl transfer; Molekylärbiologi;

    Sammanfattning : Peptide bond formation and translational termination on the ribosome have been simulated by molecular mechanics, free energy perturbation, empirical valence bond (MD/FEP/EVB) and automated docking methods. Recent X-ray crystallographic data is used here to calculate the entire free energy surface for the system complete with substrates, ribosomal groups, solvent molecules and ions. LÄS MER

  7. 25. Characterization of ATP-dependent protein dynamics under native-like conditions

    Författare :Harsha Ravishankar; Magnus Andersson; Hans Wolf-Watz; Lise Arleth; Umeå universitet; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; proteins; membrane proteins; structural dynamics; ATPases; MD simulations; X-ray scattering; FTIR spectroscopy; ATP; TR-XSS; structural biology.; Biochemistry; biokemi;

    Sammanfattning : Proteins are biological macromolecules capable of accelerating biochemical reactions. To accomplish this, proteins undergo changes in their molecular structure. Advances in structural biology have resulted in ever-increasing numbers of high-resolution protein structures. LÄS MER