Spelling suggestions: "subject:"stochastic liouville equation"" "subject:"stochastic siouville equation""
1 |
New Theoretical and Computational Methods for the Collection and Interpretation of Biomolecular Nuclear Magnetic Resonance DataJameson, Gregory Thomas 23 September 2022 (has links)
No description available.
|
2 |
Water Relaxation Processes as Seen by NMR Spectroscopy Using MD and BD SimulationsÅman, Ken January 2005 (has links)
<p>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. This is very important information in order to fully understand deuterium NMR measurements in lipid bilayer systems, which require an advanced analysis, because of the complicated water motion (such as tumbling and self-diffusion). The BD simulation methods are combined with the powerful Stochastic Liouville Equation (SLE) in its Langevin form (SLEL) to give new insight into both <sup>1</sup>H<sub>2</sub>O and <sup>2</sup>H<sub>2</sub>O relaxation. The new simulation techniques which combine BD and SLEL can give important new information in cases where other methods do not apply. The deuterium relaxation is described in the context of a water/lipid interface and is in a very elegant way combined with the simulation of diffusion on curved surfaces developed by our research group. <sup>1</sup>H<sub>2</sub>O spin-lattice relaxation is described for paramagneticsystems. With this we mean systems with paramagnetic transition metal ions or complexes, that are dissolved into a water solvent. The theoretical description of such systems are quite well investigated but such systems are not yet fully understood. An important consequence of the Paramagnetic Relaxation Enhancement (PRE) calculations when using the SLEL approach combined with BD simulations is that we obtain the electron correlation functions, which describe the relaxation of the paramagnetic electron spins. This means for example that it is also straight forward to generate Electron Spin Resonance (ESR) lineshapes.</p>
|
3 |
Water Relaxation Processes as Seen by NMR Spectroscopy Using MD and BD SimulationsÅman, Ken January 2005 (has links)
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. This is very important information in order to fully understand deuterium NMR measurements in lipid bilayer systems, which require an advanced analysis, because of the complicated water motion (such as tumbling and self-diffusion). The BD simulation methods are combined with the powerful Stochastic Liouville Equation (SLE) in its Langevin form (SLEL) to give new insight into both 1H2O and 2H2O relaxation. The new simulation techniques which combine BD and SLEL can give important new information in cases where other methods do not apply. The deuterium relaxation is described in the context of a water/lipid interface and is in a very elegant way combined with the simulation of diffusion on curved surfaces developed by our research group. 1H2O spin-lattice relaxation is described for paramagneticsystems. With this we mean systems with paramagnetic transition metal ions or complexes, that are dissolved into a water solvent. The theoretical description of such systems are quite well investigated but such systems are not yet fully understood. An important consequence of the Paramagnetic Relaxation Enhancement (PRE) calculations when using the SLEL approach combined with BD simulations is that we obtain the electron correlation functions, which describe the relaxation of the paramagnetic electron spins. This means for example that it is also straight forward to generate Electron Spin Resonance (ESR) lineshapes.
|
4 |
Simulation of Relaxation Processes in Fluorescence, EPR and NMR Spectroscopy / Simulering av Relaxationsprocesser inom Fluoresens, EPR och NMR SpektroskopiHåkansson, Pär January 2004 (has links)
Relaxation models are developed using numerical solutions of the Stochastic Liouville Equation of motion. Simplified descriptions such as the stochastic master equation is described in the context of fluorescence depolarisation experiments. Redfield theory is used in order to describe NMR relaxation in bicontinuous phases. The stochastic fluctuations in the relaxation models are accounted for using Brownian Dynamics simulation technique. A novel approach to quantitatively analyse fluorescence depolarisation experiments and to determine intramolecular distances is presented. A new Brownian Dynamics simulation technique is developed in order to characterize translational diffusion along the water lipid interface of bicontinuous cubic phases.
|
Page generated in 0.0887 seconds