Publication: Comparison of predicted native structures of Met-enkephalin based on various accessible-surface-area solvent models

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Title	Comparison of predicted native structures of Met-enkephalin based on various accessible-surface-area solvent models
Authors/Editors*	L. Zhan, J. Z.-Y. Chen, W.-K. Liu
Where published*	Journal of Computational Chemistry
How published*	Journal
Year*	2009
Volume	30
Number	7
Pages	1051 - 1058
Publisher	A. Wiley
Keywords	protein folding; global optimization; Monte Carlo; basin hopping; ASA
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Abstract	We examine the variation and similarity of the native structures predicted from various accessible-surface- area solvent models for peptide Met-enkephalin. Both ECEPP/2 and ECEPP/3 force fields have been used in conjunction with ten different sets of accessible-surface-area parameterization. The native structures were determined by an implementation of the basin hopping Monte Carlo technique. The results suggest that the implicit solvent models examined in this study should be employed in computer simulations with extreme caution. In addition, the effect of fixing or not fixing the peptide angles x has been examined. We conclude that fixing x generally gives rise to a poor prediction.