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We identified several CH-π donor-acceptor pairs involving amino acid side chains with less polarized C-H bonds at a solvent-exposed site between the strands of a β-hairpin peptide. Therein, we observe… Click to show full abstract
We identified several CH-π donor-acceptor pairs involving amino acid side chains with less polarized C-H bonds at a solvent-exposed site between the strands of a β-hairpin peptide. Therein, we observe a distance-dependent induction of CH-π interaction within the aliphatic-aromatic amino acid pair. Our results also suggest an interplay of hydrophobicity and CH-π interaction in dictating the stability of β-hairpins, where a leucine-tryptophan pair contributes -1.14 kcal mol-1 to the overall foldedness of the β-hairpin.
Journal Title: Chemical communications
Year Published: 2020
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