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Water Relaxation Processes as Seen by NMR Spectroscopy Using MD and BD Simulations
Umeå University, Faculty of Science and Technology, Chemistry.
2005 (English)Doctoral thesis, comprehensive summary (Other academic)
Abstract [en]

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.

Place, publisher, year, edition, pages
2005. , 44 p.
Keyword [en]
Physical chemistry, NMR, Stochastic Liouville Equation, Brownian Dynamics, Molecular Dynamics, Water, Relaxation, Deuterium, ESR
Keyword [sv]
Fysikalisk kemi
National Category
Physical Chemistry
Research subject
Physical Chemistry
Identifiers
URN: urn:nbn:se:umu:diva-394ISBN: 91-7305-786-X (print)OAI: oai:DiVA.org:umu-394DiVA: diva2:143372
Public defence
2005-01-14, KB3A9, KBC, 901 87, Umeå, 10:00
Opponent
Supervisors
Available from: 2005-01-10 Created: 2005-01-10Bibliographically approved
List of papers
1. The Electron Spin Relaxation and Paramagnetic Relaxation Enhancement: an Application of the Stochastic Liouville Equation in the Langevin Form
Open this publication in new window or tab >>The Electron Spin Relaxation and Paramagnetic Relaxation Enhancement: an Application of the Stochastic Liouville Equation in the Langevin Form
2004 (English)In: Molecular Physics, ISSN 0026-8976, E-ISSN 1362-3028, Vol. 102, no 9-10, 1085-1093 p.Article in journal (Refereed) Published
Abstract [en]

A novel theoretical approach, based on the stochastic Liouville equation (SLE) in its Langevin form, is developed to describe paramagnetic relaxation enhancement (PRE). This approach is more applicable to different dynamic models than the old slow-motion theory which was based on the SLE in the operator or Fokker-Planck form. Moreover, the SLE in the Langevin form supplies a detailed description of the electron spin relaxation in the time domain. This new approach is applied to the analysis of the T1-NMRD profile of water protons in Ni2+(H2O)6.

Place, publisher, year, edition, pages
London: Taylor and Francis Ltd, 2004
Identifiers
urn:nbn:se:umu:diva-4331 (URN)10.1080/00268970412331284235 (DOI)
Available from: 2005-01-10 Created: 2005-01-10 Last updated: 2017-12-14Bibliographically approved
2. Direct Calculation of 1H2O T1 NMRD Profiles and EPR Lineshapes for Gd(III) Complexes Based on Brownian Dynamics Simulations and the Stochastic Equation in its Langevin Form
Open this publication in new window or tab >>Direct Calculation of 1H2O T1 NMRD Profiles and EPR Lineshapes for Gd(III) Complexes Based on Brownian Dynamics Simulations and the Stochastic Equation in its Langevin Form
Manuscript (Other academic)
Identifiers
urn:nbn:se:umu:diva-4332 (URN)
Available from: 2005-01-10 Created: 2005-01-10 Last updated: 2010-01-13Bibliographically approved
3. Structure and Dynamics of Interfacial Water in an Lα Phase Lipid Bilayer from Molecular Dynamics Simulations
Open this publication in new window or tab >>Structure and Dynamics of Interfacial Water in an Lα Phase Lipid Bilayer from Molecular Dynamics Simulations
Show others...
2003 In: Biophysical Journal, Vol. 84, 102-115 p.Article in journal (Refereed) Published
Identifiers
urn:nbn:se:umu:diva-4333 (URN)
Available from: 2005-01-10 Created: 2005-01-10Bibliographically approved
4. A General Approach to Calculate 2H2O NMR Lineshapes in Micro-Heterogeneous Systems:: An Illustrative Example Using a Distorted Bicontinuous Cubic Phase
Open this publication in new window or tab >>A General Approach to Calculate 2H2O NMR Lineshapes in Micro-Heterogeneous Systems:: An Illustrative Example Using a Distorted Bicontinuous Cubic Phase
In: Phys. Chem. Chem. Phys.Article in journal (Refereed) Submitted
Identifiers
urn:nbn:se:umu:diva-4334 (URN)
Available from: 2005-01-10 Created: 2005-01-10Bibliographically approved

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CiteExportLink to record
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Cite
Citation style
  • apa
  • ieee
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  • de-DE
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Output format
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