Solvation effects on free energy surface of polyalanine

Gökhan Gökoǧlu; Handan Arkin; Ethem Aktürk; Tarik Çelik

doi:10.1142/S0129183105008072

Solvation effects on free energy surface of polyalanine

Gökhan Gökoǧlu
, Handan Arkin
, Ethem Aktürk
, Tarik Çelik

Hacettepe University

Research output: Contribution to journal › Article › peer-review

4 Scopus citations

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.

Original language	English
Pages (from-to)	1489-1496
Number of pages	8
Journal	International Journal of Modern Physics C
Volume	16
Issue number	9
DOIs	https://doi.org/10.1142/S0129183105008072
State	Published - Sep 2005
Externally published	Yes

Keywords

Free energy funnel
Polyalanine
Solvation effects

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10.1142/S0129183105008072

Cite this

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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.",

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AU - Arkin, Handan

AU - Aktürk, Ethem

AU - Çelik, Tarik

PY - 2005/9

Y1 - 2005/9

N2 - 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.

AB - 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.

KW - Free energy funnel

KW - Polyalanine

KW - Solvation effects

UR - https://www.scopus.com/pages/publications/25444449580

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DO - 10.1142/S0129183105008072

M3 - Article

AN - SCOPUS:25444449580

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Solvation effects on free energy surface of polyalanine

Abstract

Keywords

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