Monte Carlo Simulated Annealing Prediction for α-Helix Propensity of Amino Acid Homopolymers

Monte Carlo simulated annealing calculation is carried out for various homopolymers of amino acid with 5–15 residues. Conspicuous α-helix propensity is found for poly-L-Met and poly-L-Lys. We also found that α-helices are hardly formed in poly-Gly and poly-L-Tyr. This α-helix propensity observed in the simulation is in excellent agreement with the empirical rule derived from synthetic homopolymers and from statistical analyses of peptide data bases.