Sökning: "MD simulation"

Visar resultat 26 - 30 av 76 avhandlingar innehållade orden MD simulation.

1. 26. Neutron Scattering Experiments and Computer Simulation Studies of a Polymer Electrolyte

   Författare :Patrik Carlsson; Chalmers tekniska högskola; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; neutron scattering; reverse Monte Carlo simulation; PPO-LiClO4; poly propylene oxide ; polymer electrolytes; polymer dynamics;

   Sammanfattning : Polymer electrolytes are regarded as key components in promising new types of batteries for portable electronic devices and electric cars. Batteries for such applications require polymer electrolytes with improved properties, e.g. a higher ionic conductivity. LÄS MER

3. 27. Molecular modeling and thermodynamics simulation of nucleic acids

   Författare :You Xu; Karolinska Institutet; Karolinska Institutet; []
   Nyckelord :;

   Sammanfattning : Nucleic acids participate in many cellular processes. DNA is responsible for gene heredity and its structure is mainly in double helix, whereas RNA has wide functions in gene transcription and regulation so its structures are varied among species. LÄS MER

4. 28. 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. 29. Protein-water interactions studied by molecular dynamics simulations

   Författare :Filip Persson; Biofysikalisk kemi; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; MD simulations; NMR nuclear magnetic resonance ; MRD; water dynamics; protein dynamics; protein hydration; Amide hydrogen exchange; Internal water; compressibility;

   Sammanfattning : Most proteins have evolved to function optimally in aqueous environments, and the interactions between protein and water therefore play a fundamental role in the stability, dynamics, and function of proteins. Although we understand many details of water, we understand much less about the protein-water interface. LÄS MER

7. 30. Water Relaxation Processes as Seen by NMR Spectroscopy Using MD and BD Simulations

   Författare :Ken Åman; Per-Olof Westlund; Arnold Maliniak; Umeå universitet; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Physical chemistry; NMR; Stochastic Liouville Equation; Brownian Dynamics; Molecular Dynamics; Water; Relaxation; Deuterium; ESR; Fysikalisk kemi; Physical chemistry; Fysikalisk kemi; Physical Chemistry; fysikalisk kemi;

   Sammanfattning : This thesis describes water proton and deuterium relaxation processes, as seen by Nuclear Magnetic Resonance (NMR) spectroscopy, using Brownian Dynamics (BD) or Molecular Dynamics (MD) simulations. The MD simulations reveal new detailed information about the dynamics and order of water molecules outside of a lipid bilayer. LÄS MER