A COMBINATION OF REPLICA EXCHANGE MONTE CARLO AND ENERGY LANDSCAPE PAVING ALGORITHMS TO INCREASE THE EFFECTIVENESS OF CONFORMATIONAL SAMPLING

Handan Arkin ()
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Handan Arkin: Department of Physics Engineering, Hacettepe University, 06532, Ankara, Turkey

International Journal of Modern Physics C (IJMPC), 2004, vol. 15, issue 07, 933-937

Abstract: A combination of replica exchange Monte Carlo sampling techniques and energy landscape paving approach is presented. This hybrid algorithm combines the features of the energy landscape paving (ELP) and replica exchange methods (REM). I have tested its performance in studying the low-energy conformations of the benchmark peptide Met-enkephalin.

Keywords: Conformational sampling; energy landscape paving; replica exchange method; peptides (search for similar items in EconPapers)
Date: 2004
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DOI: 10.1142/S0129183104006352

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