Adaptive Umbrella Sampling Algorithm for the Calculation of Peptide/Surface Adsorption Free Energy

摘要

The AUS algorithm provides an excellent method to calculate ΔA vs. SD relationships for model systems, such as Na~+/Cl~-. This method should similarly provide an excellent method for the calculation of ΔA vs. SD relationships for peptide-surface interactions. This capability provides the means to evaluate and accurately parameterize any selected force field for the simulation of protein-surface interactions by being able to compare simulation results to experimentally determined values of the free energy of peptide adsorption to surfaces.