SOLVATION EFFECTS ON FREE ENERGY SURFACE OF POLYALANINE

Gökhan Gökoğlu, Handan Arkin, Ethem Aktürk and Tarik Çelik ()
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Gökhan Gökoğlu: Department of Physics Engineering, Hacettepe University, 06800 Beytepe, Ankara, Turkey
Handan Arkin: Department of Physics Engineering, Hacettepe University, 06800 Beytepe, Ankara, Turkey
Ethem Aktürk: Department of Physics Engineering, Hacettepe University, 06800 Beytepe, Ankara, Turkey
Tarik Çelik: Department of Physics Engineering, Hacettepe University, 06800 Beytepe, Ankara, Turkey

International Journal of Modern Physics C (IJMPC), 2005, vol. 16, issue 09, 1489-1496

Abstract: We have simulated 10-residue polyalanine chain by multicanonical method to visualize the 3D topographic picture of the free energy landscape over the whole range of temperatures, hence to show the funnel along the folding pathway exhaustively. We have simulated and compared the system in vacuo and in solvent, and examined the changes in the free energy landscape due to the solvent effects, which are taken into account by commonly used model Accessible Surface Area.

Keywords: Free energy funnel; solvation effects; polyalanine; 02.70.Uu; 05.10.-a; 82.20Wt (search for similar items in EconPapers)
Date: 2005
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DOI: 10.1142/S0129183105008072

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