α-Helix Propensities of Amino Acids Studied by Multicanonical Algorithm
We report the results of multicanonical simulations on α-helix propensities of homo-oligomers of nonpolar amino acids. Three characteristic amino acids are considered: alanine (helix former), glycine (helix breaker), and valine (helix indifferent). Starting simulations from completely random initial conformations, we have calculated the average % helix, free energy differences of helix-coil transitions, and the Zimm-Bragg s parameters over a wide range of temperatures. The results are shown to be in good agreement with experiments.