Pairwise amino acid secondary structural propensities

Phys Rev E Stat Nonlin Soft Matter Phys. 2015 Apr;91(4):042709. doi: 10.1103/PhysRevE.91.042709. Epub 2015 Apr 15.


We investigate the propensities for amino acids to form a specific secondary structure when they are paired with other amino acids. Our investigations use molecular dynamics (MD) computer simulations, and we compare the results to those from the Protein Data Bank (PDB). Proper comparison requires weighting of the MD results in a manner consistent with the relative frequency of appearance in the PDB of each possible pair of amino acids. We find that the propensity for an amino acid to assume a secondary structure varies dramatically depending on the amino acid that is before or after it in the primary sequence. This cooperative effect means that when selecting amino acids to facilitate the formation of a secondary structure in peptide engineering experiments, the adjacent amino acids must be considered.

Publication types

  • Comparative Study

MeSH terms

  • Amino Acid Sequence*
  • Amino Acids / chemistry*
  • Data Mining
  • Databases, Protein
  • Molecular Dynamics Simulation
  • Protein Structure, Secondary*
  • Solvents / chemistry


  • Amino Acids
  • Solvents