SIMULATIONS OF PEPTIDE MODELS IN A SOLVENT

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 02, 223-231

Abstract: The three-dimensional structures of the heptapeptide deltorphin(H-Tyr1-D-Met2-Phe3-His4-Leu5-Met6-Asp7-NH2)are studied in aqueous solution using Energy Landscape Paving (ELP) method. The effect of a solvation energy term on the conformations are determined by analyzing Ramachandran plots. The structures are compared with experimental NMR data. By minimizing the energy structures, the low-energy microstates of the molecule in aqueous solution are determined.

Keywords: Solvation energy; molecular modeling; Energy Landscape Paving; energy minimization (search for similar items in EconPapers)
Date: 2004
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DOI: 10.1142/S012918310400567X

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