Prediction of peptide conformation by multicanonical algorithm: New approach to the multiple‐minima problem

UHE Hansmann, Y Okamoto - Journal of computational …, 1993 - Wiley Online Library
Journal of computational chemistry, 1993Wiley Online Library
We apply a recently developed method, the multicanonical algorithm, to the problem of
tertiary structure prediction of peptides and proteins. As a simple example to test the
effectiveness of the algorithm, metenkephalin is studied and the ergodicity problem, or
multiple‐minima problem, is shown to be overcome by this algorithm. The lowest‐energy
conformation obtained agrees with that determined by other efficient methods such as Monte
Carlo simulated annealing. The superiority of the present method to simulated annealing …
Abstract
We apply a recently developed method, the multicanonical algorithm, to the problem of tertiary structure prediction of peptides and proteins. As a simple example to test the effectiveness of the algorithm, metenkephalin is studied and the ergodicity problem, or multiple‐minima problem, is shown to be overcome by this algorithm. The lowest‐energy conformation obtained agrees with that determined by other efficient methods such as Monte Carlo simulated annealing. The superiority of the present method to simulated annealing lies in the fact that the relationship to the canonical ensemble remains exactly controlled. Once the multicanonical parameters are determined, only one simulation run is necessary to obtain the lowest‐energy conformation and further the results of this one run can be used to calculate various thermodynamic quantities at any temperature. The latter point is demonstrated by the calculation of the average potential energy and specific heat as functions of temperature. © John Wiley & Sons, Inc.
Wiley Online Library
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