Sökning: "Molecular simulations"

Visar resultat 16 - 20 av 646 avhandlingar innehållade orden Molecular simulations.

  1. 16. Modeling hybrid halide perovskites for solar cell applications : Simulations of electronic structure and X-ray spectroscopy

    Författare :Cody M. Sterling; Michael Odelius; Alison B. Walker; Stockholms universitet; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Solar cells; perovskites; computational chemistry; simulations; electronic structure; density functional theory; X-ray spectroscopy; kemisk fysik; Chemical Physics;

    Sammanfattning : Over the past 13 years, perovskites have become a very promising candidate in the search for cheap and effective photovoltaic materials for solar cells.  Perovskite solar cell power conversion efficiency has increased from 3. LÄS MER

  3. 17. Computational Analysis of Molecular Recognition Involving the Ribosome and a Voltage Gated K+ Channel

    Författare :Martin Andér; Johan Åqvist; Lennart Nilsson; Uppsala universitet; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; computer simulations; molecular dynamics; ligand binding; binding free energy; linear interaction energy; codon recognition; translation termination; release factor; voltage gated potassium ion channel; Kv1.5; Structural biology; Strukturbiologi; Biochemistry; Biokemi; Biokemi; Biochemistry;

    Sammanfattning : Over the last few decades, computer simulation techniques have been established as an essential tool for understanding biochemical processes. This thesis deals mainly with the application of free energy calculations to ribosomal complexes and a cardiac ion channel. LÄS MER

  4. 18. Molecular dynamics simulations of intermolecular mechanisms in nuclear spin relaxation

    Författare :Michael Odelius; Stockholms universitet; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; Atomfysik; Molekylfysik; Fysikalisk kemi;

    Sammanfattning : .... LÄS MER

  5. 19. 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

  7. 20. Free energy calculations of G protein-coupled receptor modulation : New methods and applications

    Författare :Willem Jespers; Hugo Gutiérrez-de-Terán; Johan Åqvist; Jonathan Essex; Uppsala universitet; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; G protein-coupled receptor; adenosine receptor; molecular dynamics; free energy perturbation; homology modeling; computer simulations; conformational selectivity; binding free energy.; Biology with specialization in Molecular Biotechnology; Biologi med inriktning mot molekylär bioteknik;

    Sammanfattning : G protein-coupled receptors (GPCRs) are membrane proteins that transduce the signals of extracellular ligands, such as hormones, neurotransmitters and metabolites, through an intracellular response via G proteins. They are abundant in human physiology and approximately 34% of the marketed drugs target a GPCR. LÄS MER