WANG–LANDAU SIMULATIONS OF ADSORBED AND CONFINED LATTICE PROTEINS

Busara Pattanasiri (), Ying Wai Li (), David P. Landau () and Thomas Wüst ()
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Busara Pattanasiri: Center for Simulational Physics, Department of Physics and Astronomy, University of Georgia, Athens, GA 30602, USA;
Ying Wai Li: Center for Simulational Physics, Department of Physics and Astronomy, University of Georgia, Athens, GA 30602, USA
David P. Landau: Center for Simulational Physics, Department of Physics and Astronomy, University of Georgia, Athens, GA 30602, USA
Thomas Wüst: Swiss Federal Research Institute WSL, Zürcherstrasse 111, CH-8903 Birmensdorf, Switzerland

International Journal of Modern Physics C (IJMPC), 2012, vol. 23, issue 08, 1-10

Abstract: The hydrophobic-polar (HP) model has emerged as one of the standard approaches for simulating protein folding. In this work, we used this model together with Wang–Landau (WL) sampling and appropriate Monte Carlo trial moves to determine the density of states and thermodynamics for two cases: Protein adsorption and protein confinement, in the vicinity of attractive surfaces. The influence on the adsorption behavior of surface attractive strength in the adsorption case and volumetric spaces in the confinement case will be discussed.

Keywords: WL sampling; HP model; lattice protein; protein adsorption; confined protein; 68.35.bm; 87.14.et; 87.15.A-; 87.15.ak; 87.15.Cc (search for similar items in EconPapers)
Date: 2012
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DOI: 10.1142/S0129183112400086

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