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Pushing the Boundaries of Molecular Dynamics Simulations

Final Report Summary - PUSHBOUND (Pushing the Boundaries of Molecular Dynamics Simulations)

The project has dealt with extending the boundary of molecular dynamics. At the center of the project there was the enhanced sampling method, called metadynamics. The method has been proven rigorously to be exact and a reweighting method to calculate all equilibrium properties that have been proposed. The scope of metadynamics has been further extended by offering a way of calculating rates. The method has been enriched by suggesting different variants among which reconnaissance metadynamics, field metadynamics and Gaussians metadynamics. Applications of the method have been made to a variety of problems. Among the most significant are studies of nucleation in solution, the calculation of ligand protein binding affinity and the associated residence time. Using metadynamics subtile properties of water and its ions have been unveiled.