Solution effects and the order of the helix–coil transition in polyalanine

We study helix–coil transitions in an all-atom model of polyalanine. Molecules of up to length 30 residues are investigated by multicanonical simulations. Results from two implicit solvent models are compared with each other and with that from simulations in gas phase. While the helix–coil transition is in all three models a true thermodynamic phase transition, we find that its strength is reduced by the protein–solvent interaction term. The order of the helix–coil transition depends on the details of the solvation term.

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