Comparison of the ELP and multicanonical methods in simulation of the heptapeptide deltorphin |
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| Authors: | H. Arkın T. Çelik |
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| Affiliation: | (1) Department of Physics, Hacettepe University, Beytepe 06532, Ankara, Turkey, TR |
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| Abstract: | To investigate the performance of the energy landscape paving (ELP) procedure for peptides, we apply it here to deltorphin, a linear heptapeptide with bulky side chains (H-Tyr1-D-Met2-Phe3-His4-Leu5-Met6-Asp7-NH2) and compare the results with the Multicanonical method (MUCA) in regard of finding the low-energy structures. Deltorphin is modeled in vacuum by the potential energy function ECEPP. Received 23 July 2002 / Received in final form 18 September 2002 Published online 31 December 2002 |
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| Keywords: | PACS. 02.70.-c Computational techniques – 05.50.+q Lattice theory and statistics (Ising, Potts, etc.) – 82.20.Wt Computational modeling simulation |
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