Seminarium Zakładu Biofizyki

Using several popular molecular mechanics force fields, we predict folding equilibria and rates in good quantitative agreement with available experimental data for a series of helix-forming peptides. Our simulations also provide microscopically detailed information about sampled intermediate structures and folding pathways that is not easily accessible by experimental measurement. Predicted details of helix nucleation are sensitive to force field details, but later stages of folding follow similar paths in the different models. Thus, current molecular mechanics force fields appear to provide realistic descriptions of energy landscapes for helical peptides.