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Beta-sheet preferences from first principles.

Jan Rossmeisl·Iben Kristensen·Misha Gregersen·Karsten W Jacobsen·Jens K Nørskov
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Abstract

The natural amino acids have different preferences of occurring in specific types of secondary protein structure. Simulations are performed on periodic model beta-sheets of 14 different amino acids, at the level of density functional theory, employing the generalized gradient approximation. We find that the statistically observed beta-sheet propensities correlate very well with the calculated binding energies. Analysis of the calculations shows that the beta-sheet propensities are determined by the local flexibility of the individual polypeptide strands.

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Amino AcidsComputer SimulationModels, ChemicalProtein Structure, SecondaryProteinsThermodynamicsJournal ArticleResearch Support, Non-U.S. Gov't

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Jan Rossmeisl, Iben Kristensen, Misha Gregersen, Karsten W Jacobsen, Jens K Nørskov. 2003-12-31. Beta-sheet preferences from first principles.. https://doi.org/10.1021/ja0359658

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