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Molecular Dynamics Simulations of the Copper-binding Octapeptide Region in the Human Prion Protein
KTH, School of Chemical Science and Engineering (CHE), Chemistry, Inorganic Chemistry.
KTH, School of Chemical Science and Engineering (CHE), Chemistry, Inorganic Chemistry.
(English)Article in journal (Refereed) Submitted
National Category
Inorganic Chemistry
Identifiers
URN: urn:nbn:se:kth:diva-5236OAI: oai:DiVA.org:kth-5236DiVA: diva2:8099
Note
QC 20101220Available from: 2005-05-31 Created: 2005-05-31 Last updated: 2010-12-20Bibliographically approved
In thesis
1. Structure and Dynamics of the Copper-binding Octapeptide Region in the Human Prion Protein
Open this publication in new window or tab >>Structure and Dynamics of the Copper-binding Octapeptide Region in the Human Prion Protein
2005 (English)Licentiate thesis, comprehensive summary (Other scientific)
Abstract [en]

The copper-binding ability of the prion protein may be closely connected to its function. Identifying the exact function of the prion protein can clarify the underlying mechanism in prion diseases. In this work, the copper-binding octapeptide region in the human prion protein has been studied. The structural characteristics of the binding site are examined by quantum chemical structural optimization. The calculations aim at identifying a substitute for copper(II) to be used in NMR-spectroscopic studies of the copper-binding region. The dynamical and structural features of the peptide region are investigated in molecular dynamics simulations. Aspects of importance in the development of model systems in molecular dynamics simulation are addressed.

Place, publisher, year, edition, pages
Stockholm: KTH, 2005. 40 p.
Series
Trita-OOK, ISSN 0348-825X ; 1080
Keyword
Inorganic chemistry, prion protein, copper, molecular dynamics simulation, solvation model, metal ions, coordination, Oorganisk kemi
National Category
Inorganic Chemistry
Identifiers
urn:nbn:se:kth:diva-250 (URN)
Presentation
2005-05-27, E3, Huvudbyggnaden, Osquarsbacke 14, Stockholm, 10:00
Supervisors
Note
QC 20101220Available from: 2005-05-31 Created: 2005-05-31 Last updated: 2010-12-20Bibliographically approved

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Output format
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