beta-sheet preferences from first principles

Jan Rossmeisl, Iben Sig Buur Bækgaard, Misha Marie Gregersen, Jens Kehlet Nørskov, Karsten Wedel Jacobsen

Research output: Contribution to journalJournal articleResearchpeer-review


The natural amino acids have different preferences of occurring in specific types of secondary protein structure. Simulations are performed on periodic model â-sheets of 14 different amino acids, at the level of density functional theory, employing the generalized gradient approximation. We find that the statistically observed â-sheet propensities correlate very well with the calculated binding energies. Analysis of the calculations shows that the â-sheet propensities are determined by the local flexibility of the individual polypeptide strands.
Original languageEnglish
JournalJournal of the American Chemical Society
Issue number52
Pages (from-to)16383-16386
Publication statusPublished - 2003

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