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The Role of Solvent in the Protein Dynamical Transition

Tournier, Alexander Louis

German Title: Rolle des Wassers beim Protein-Glasübergang

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Abstract

Experimental and computer simulation studies have revealed the presence of a transition in the dynamics of hydrated proteins around 220 K. This transition has been compared with that of a glass phase transition. It manifests itself by a nonlinear behavior in the temperature dependence of the average atomic mean-square displacements and involves an increase of the amplitude of protein dynamics. This increase in flexibility has been correlated with the onset of protein activity. In this thesis, the mechanisms behind the protein dynamical transition are explored using molecular dynamics simulations and neutron scattering experiments.

Translation of abstract (German)

Experimentelle Untersuchungen, wie auch Computersimulationen, zeigen markante Änderungen des dynamischen Verhaltens hydratisierter Proteine bei einer Temperatur von ~200 K. Die experimentellen Beobachtungen zeigen charakteristische Gemeinsamkeiten mit dem Glasübergang komplexer Systeme und in Analogie spricht man vom Protein-Glasübergang. Kennzeichnend für diesen Übergang ist der nichtlineare Temperaturverlauf der mittleren quadratischen Auslenkung des Proteins. Bei Temperaturen über 200 K ist ein deutliches Ansteigen der Amplituden zu beobachten. In der vorliegenden Arbeit werden die Mechanismen dieses Übergangs mittels Molekulardynamik Simulationen und Neutronenstreuexperimenten untersucht.

Item Type: Dissertation
Supervisor: Smith, Prof. Jeremy
Date of thesis defense: 11. December 2003
Date Deposited: 03. Feb 2004 15:25
Date: 2003
Faculties / Institutes: Service facilities > Interdisciplinary Center for Scientific Computing
Subjects: 570 Life sciences
Controlled Keywords: Proteine, Glasumwandlung, Molekulardynamik, Computersimulation, Wässrige Lösung, Lösungsmitteleffekt
Uncontrolled Keywords: Protein , Dynamical transition , Molecular Dynamic simulation , Glass transition , solvent effect
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