The small neuroprotective peptide Cys-Ala-Gln-Lys (CAQK) was selectively tagged with a diazirine group and its photochemical cross-linking was studied with model target peptides. Experimental results in combination with Born-Oppenheimer molecular dynamics revealed the structural preferences for binding to the amino acid residues in the target peptides. Effects of the target peptide sequence and N- and C-terminal modifications are discussed.
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