Sökning: "MD simulation"

Visar resultat 21 - 25 av 75 avhandlingar innehållade orden MD simulation.

1. 21. A Holistic Take on Simulating Battery Electrolytes

   Författare :Fabian Årén; Chalmers tekniska högskola; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; machine learning; lithium-ion batteries; multi-scale modeling; AIMD; MD; electrolytes; DFT;

   Sammanfattning : As powering a sustainable future is a global goal, interest in battery research and technology is at an all-time high. In order to enable a transition to green-tech, many industries, such as the automotive industry, urge for batteries with higher power and energy densities, longer life-times, and that are safer. LÄS MER

3. 22. Determining the effects of regulatory parameters on the structural dynamics of P-type ATPase membrane transporters

   Författare :Fredrik Orädd; Magnus Andersson; Magnus Wolf-Watz; Marco Cammarata; Umeå universitet; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; protein dynamics; regulation; time-resolved x-ray solution scattering; MD simulation; membrane protein; P-type ATPase; SERCA; CopA; HMA4; adenylate kinase; Physical Chemistry; fysikalisk kemi;

   Sammanfattning : Proteins are macromolecular machines with roles in all cellular activities and structures. The functional properties of each protein is the result of its combination of 3D-structure and inherent dynamics, and a wealth of structural and dynamic mechanisms have evolved to regulate protein activity. LÄS MER

4. 23. Energy transfer in collisions between metal clusters and rare gas atoms

   Författare :Jan Westergren; Chalmers tekniska högskola; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; palladium cluster; density of states; heat capasity; caloric equation of states; collisions; energy transfer; MD simulation;

   Sammanfattning : .... LÄS MER

5. 24. Structure and Dynamics in Amphiphilic Bilayers: NMR and MD simulation Studies

   Författare :Tiago Ferreira; Fysikalisk kemi; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES;

   Sammanfattning : Solid-state nuclear magnetic resonance (NMR) spectroscopy and molecular dynamics (MD) simulations were employed to study molecular structure and dynamics in amphiphilic bilayers. This thesis reports on method development and practical applications to two types of bilayer systems: simple cell membrane models composed of phosphatidylcholine lipids and cholesterol; and liquid crystals composed of ethyleneoxide-based surfactants often used in technological applications and in fundamental studies of amphiphile self-assembly. LÄS MER

7. 25. Molecular Simulation of Enzyme Catalysis and Inhibition

   Författare :Sinisa Bjelic; Johan Åqvist; Adrian J. Mulholland; Uppsala universitet; []
   Nyckelord :Theoretical chemistry; enzyme catalysis; enzyme inhibition; computer simulations; molecular dynamics; empirical valence bond method; structure-based inhibitor design; Teoretisk kemi;

   Sammanfattning : The reaction mechanisms for the hemoglobin degrading enzymes in the Plasmodium falciparum malaria parasite, plasmepsin II (Plm II) and histo-aspartic protease (HAP), have been analyzed by molecular simulations. The reaction free energy profiles, calculated by the empirical valence bond (EVB) method in combination with molecular dynamics (MD) and free energy perturbation (FEP) simulations are in good agreement with experimental data. LÄS MER