Sökning: "Alexander Lyubartsev"

Visar resultat 1 - 5 av 13 avhandlingar innehållade orden Alexander Lyubartsev.

  1. 1. Multiscale simulations of soft matter: systematic structure-based coarse-graining approach

    Författare :Alexander Mirzoev; Alexander Lyubartsev; Nico van der Vegt; Stockholms universitet; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Multiscale modeling; Monte Carlo; Molecular dynamics; ion solution; lipid bilayer; coarse-graining; fysikalisk kemi; Physical Chemistry;

    Sammanfattning : The soft matter field considers a wide class of objects such as liquids, polymers, gels, colloids, liquid crystals and biological macromolecules, which have complex internal structure and conformational flexibility leading to phenomena and properties having multiple spacial and time scales. Existing computer simulation methods are able to cover these scales, but with different resolutions, and ability to link them together performing a multiscale simulation is highly desirable. LÄS MER

  3. 2. Atomistic simulations of structural and dynamical properties of liquids under geometric constraints

    Författare :Lorenzo Agosta; Alexander Lyubartsev; Marialore Sulpizi; Stockholms universitet; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; liquid; contraint; TiO2; surfaces; bio-inorganic; molecular dynamic; ab-initio; tight-binding; DFT; metadynamic; free energy; nanoparticles; water; amino acids; adsorption; mesophases; hexatic; smectic; triply periodic network; Fddd; fysikalisk kemi; Physical Chemistry;

    Sammanfattning : The statistical-mechanical description of liquids represents a formidable problem in physic due to the absence of the analytical theory of the liquid state. Atomistic simulations represent a unique source of information in this respect and can be implemented in order address macroscopically measurable liquid properties, including its structure and dynamics, based on the information of the interactions between its constituent molecules. LÄS MER

  4. 3. A computational approach to curvature sensing in lipid bilayers

    Författare :Federico Elías-Wolff; Alexander Lyubartsev; Max Berkowitz; Stockholms universitet; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; curvature sensing; membrane curvature; cardiolipin; amphipathic helix; symmetric multimers; lipid bilayer; molecular dynamics; Biophysics; biofysik;

    Sammanfattning : Local curvature is a key driving force for spatial organization of cellular membranes, via a phenomenon known as membrane curvature sensing, where the binding energy of membrane associated macromolecules depends on the local membrane shape. However, the microscopic mechanisms of curvature sensing are not well understood. LÄS MER

  5. 4. Modeling of biomembranes: from computational toxicology to simulations of neurodegenerative diseases

    Författare :Inna Ermilova; Alexander Lyubartsev; Marta Pasenkiewicz-Gierula; Stockholms universitet; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; biomembranes; lipid bilayers; Alzheimer s disease; Parkinson disease; computational toxicology; passive diffusion; hydroxylated polybrominated diphenyl ethers; omega-3; omega-6; amyloid beta peptide; molecular dynamics simulations; SLipids force field; fysikalisk kemi; Physical Chemistry;

    Sammanfattning : It was known from the middle of the last century that a cell-membrane is a lipid bilayer. Since that time a large number of experimental studies has been done in order to see how a certain molecule can penetrate through a membrane. LÄS MER

  7. 5. Molecular Dynamics Investigations of Structure and Dynamics of Lipid Bilayers and Associated Anesthetics

    Författare :Carl-Johan Högberg; Alexander Lyubartsev; Lennart Nilsson; Stockholms universitet; []
    Nyckelord :DMPC; Molecular dynamics simulations; Anesthetics; Lidocaine; Physical Chemistry; fysikalisk kemi;

    Sammanfattning : Detailed understanding of lipid bilayers are of tremendous importance due to their role in many biological processes. This Thesis focuses on structural and dynamical properties of lipid bilayers and their interactions with locally acting anesthetics, studied by Molecular Dynamics simulations. LÄS MER