Prediction of peptide conformation using a scale-transformed entropy sampling algorithm.

Hideaki Nakamura

doi:10.1016/j.compbiolchem.2003.11.001

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Prediction of peptide conformation using a scale-transformed entropy sampling algorithm.

Hideaki Nakamura

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Abstract

An algorithm for predicting the lowest energy structure of a peptide has been developed. High-energy barriers on an energy surface can be easily overcome by logarithmically transforming the energy space. For efficient optimizations, the energy space is searched using a scale-transformed entropy sampling method, and conformations specific to a primary structure of the peptide are sampled with large weights. The efficiency of the present method is demonstrated by calculations on cholecystokinin octapeptide (CCK-8).

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Algorithms Amino Acid Sequence Computer Simulation Entropy Monte Carlo Method Peptides Protein Conformation Sincalide Thermodynamics Journal Article

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Hideaki Nakamura. 2004. Prediction of peptide conformation using a scale-transformed entropy sampling algorithm.. https://doi.org/10.1016/j.compbiolchem.2003.11.001

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