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arXiv · 0711.3830

Optimized Folding Simulations of Protein A

S. Trebst·U. H. E. Hansmann
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Abstract

We describe optimized parallel tempering simulations of the 46-residue B-fragment of protein A. Native-like configurations with a root-mean-square deviation of approximately 3A to the experimentally determined structure (Protein Data Bank identifier 1BDD) are found. However, at biologically relevant temperatures such conformations appear with only about 10% frequency in our simulations. Possible short comings in our energy function are discussed.

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S. Trebst, U. H. E. Hansmann. 2007-12-29. Optimized Folding Simulations of Protein A. https://doi.org/10.1140/epje%2Fi2007-10241-1

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