CONFORMATION AND PHASE TRANSITION OF POLY-GLUTAMINE

Gökhan Gökoğlu () and Tarik Çeli̇k ()
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Gökhan Gökoğlu: Department of Physics Engineering, Hacettepe University, 06800 Beytepe, Ankara, Turkey
Tarik Çeli̇k: Department of Physics Engineering, Hacettepe University, 06800 Beytepe, Ankara, Turkey

International Journal of Modern Physics C (IJMPC), 2006, vol. 17, issue 02, 235-246

Abstract: In order to provide insights into the misfolding mechanism and the subsequent aggregate formation which cause what are known as the neurodegenerative polyglutamine diseases, we have simulated a 10-residue polyglutamine (poly-Q) chain in vacuum and in solvent by multicanonical method, which enabled us to study the system in a wide temperature range and discuss thermodynamic properties. It is understood that the system in vacuum shows two phase transitions, first of them occur at high temperature that is the well-known helix-coil transition and the second one is a solid-solid transition. However, the poly-Q chain in solvent is in a random coil state at higher temperatures, goes through a conformational change atT = 200Kand assumes predominantly a mixture of anti-parallel β-sheet and α-helix structures at low temperatures. One-residue glutamine dipeptide is also simulated and low-energy stable conformations are identified.

Keywords: Multicanonical simulations; polyglutamine; phase transition; aggregation; 82.20.Wt; 02.70.Uu (search for similar items in EconPapers)
Date: 2006
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DOI: 10.1142/S0129183106008893

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