Sökning: "molecular mechanics"

Visar resultat 11 - 15 av 144 avhandlingar innehållade orden molecular mechanics.

  1. 11. Unveiling Mechanistic Details of Macromolecular Interactions: Structural Design and Molecular Modelling of DNA-Protein Systems in Their Active State

    Författare :Anna Reymer; Chalmers tekniska högskola; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; MEDICIN OCH HÄLSOVETENSKAP; MEDICAL AND HEALTH SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; molecular modelling; intercalation; homologous recombination; DNA; ruthenium II polypyridyl compounds; human Rad51;

    Sammanfattning : Molecular structure is fundamental for understanding mechanisms of molecular interactions. This applies not least to understanding biological function: every biological cell, whether bacterial or human, is an immensely complex system of thousands of molecules that exist in constant motion and interaction with each other. LÄS MER

  3. 12. Free-energy studies of ligand-binding affinities

    Författare :Vilhelm Ekberg; Beräkningskemi; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; free energy perturbation; drug design; ligand-binding affinity; entropy; molecular mechanics; molecular dynamics;

    Sammanfattning : In drug discovery, it is of utmost importance to accurately calculate the free energies of binding ligands to various protein targets, such as enzymes and receptors. We have assessed and used computational tools for this aim, most of them based on molecular dynamics (MD) simulations. LÄS MER

  4. 13. Computational studies of graphene and single walled carbon nanotube growth and carbonaceous polymeric nanocomposites

    Författare :Shayesteh Haghighatpanah; Chalmers tekniska högskola; []
    Nyckelord :TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; Graphene; functionalization; carbon nanotube; Monte Carlo; tight binding; polyacrylonitrile; polyethylene; molecular mechanics; molecular dynamics.;

    Sammanfattning : Graphene and single walled carbon nanotube (SWNT) has attracted a lot of attention in different fields of science due to its unique electrical, mechanical, and optical properties. Controlling the growth of graphene and SWNT is a very topical subject and critical for producing material with desired properties since their properties are highly dependent on their atomic structure and it is often desirable that the material contains very few or (if possible) no defects. LÄS MER

  5. 14. Crystal Polymorphism of Substituted Monocyclic Aromatics

    Författare :Michael Svärd; Åke C Rasmuson; Per Svensson; Tore Brínck; KTH; []
    Nyckelord :TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; Crystallization; polymorphism; thermodynamics; kinetics; solubility; nucleation; crystal structure prediction; lattice energy; enthalpy; entropy; molecular mechanics; quantum mechanics; electrostatic potential; force field; Chemical engineering; Kemiteknik;

    Sammanfattning : .... LÄS MER

  7. 15. Models of Mechanics and Growth in Developmental Biology: A Computational Morphodinamics approach

    Författare :Behruz Bozorg; Beräkningsbiologi och biologisk fysik - Genomgår omorganisation; []
    Nyckelord :plants; morphodynamics; mechanics; anisotropy; growth; microtubules; microfibrils;

    Sammanfattning : Recent evidence has revealed the role of mechanical cues in the development of shapes in organisms. This thesis is an effort to test some of the fundamental hypotheses about the relation between mechanics and patterning in plants. To do this, we develop mechanical models designed to include specific features of plant cell walls. LÄS MER