Interaction of Hydrated Amino Acids with Metal Surfaces:  A Multiscale Modeling Description

We present a multiscale modeling procedure that offers the opportunity to study hydrated biomolecules at metal surfaces. First principle DFT calculations and classical atomistic simulations are used interactively in order to account for both quantum and statistical aspects of molecular conformations at the surface. We present models for water, benzene, phenol, alanine, and phenylalanine at the (111) surface of nickel. These models are subsequently used in classical atomistic simulations to study physical−chemical aspects of amino acids at a Ni(111)/water interface. Application of this method to a larger set of “molecular building blocks” opens a computational route for molecular engineering of bio/inorganic hybrid systems.