New approach for parameterizing simulations of small molecules published

A collaborative paper by a team including Dr. Shirts, titled "Escaping Atom Types in Force Fields Using Direct Chemical Perception," was just published in the Journal of Chemical Theory and Computation.  Traditional approaches to specifying a molecular mechanics force field encode all the information needed to assign force field parameters to a given molecule into a discrete set of atom types. This new approach assigns force field parameters via direct comprehension of the chemical environments of each atom in the molecule.