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Computer simulations of electronic energy transfer and a molecular dynamics study of a decapeptide
Umeå University, Faculty of Science and Technology, Department of Chemistry.
1991 (English)Doctoral thesis, comprehensive summary (Other academic)Text
Abstract [en]

Electronic energy transfer has been investigated in pure donor systems by means of computer simulations. Calculated properties were the probability that the initially excited donor is excited at a time t after the excitation, Gs(t), the mean square displacement of the excitation and different fluorescence observables.

For three dimensional systems the results obtained by Monte Carlo simulations were compared to the so-called GAF-theory {Gouchanour,C. R., Andersen, H. C. and Fayer, M. D., J. Chem. Phys. 81, 4380 (1984)}, and the agreement was found to be good. Anisotropic systems, i.e. mono-, bi- and multilayer systems, were compared to the two-particle model {Baumann,J. and Fayer, M. D., J. Chem. Phys. 85, 4087 (1986)}. The agreement between the Gs(t) calculated from the tp- model and the Monte Carlo simulations were good for all systems investigated. However, the agreement between the fluorescence observables obtained by MC and the tp-model were in general poor. A much better agreement was found when a phenomenological approach was used for calculating the fluorescence depolarization ratios.

Three dimensional systems where the donors are rotating on the same time scale as the energy transfer takes place have also been studied and compared to analytical theories.

The Molecular Dynamics simulations of decapeptide H142 shows that simulations in a continuum with a relative permeability do not provide a reliable alternative to simulations with explicit solvent molecules.

Place, publisher, year, edition, pages
Umeå: Umeå Universitet , 1991. , 22 p.
Keyword [en]
Electronic energy transfer, Monte Carlo simulations, two-particle model, GAF-theory, anisotropic systems, fluorescence depolarization ratios, Brownian Dynamics, rotating donors, Molecular Dynamics, peptide, renin inhibitor
National Category
Physical Chemistry
URN: urn:nbn:se:umu:diva-118929ISBN: 91-7174-579-3OAI: diva2:923479
Public defence
1991-05-08, Naturvetarhuset, hörsal B, Umeå universitet, Umeå, 10:00

Diss. (sammanfattning) Umeå : Umeå universitet, 1991, härtill 5 uppsatser

Available from: 2016-04-26 Created: 2016-04-06 Last updated: 2016-04-26Bibliographically approved

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