Putting the atom back in atomistic

A new, improved approach to the mathematics of molecular dynamics simulations sees atomistic data being put back in the frame. A team at the University of Oregon has devised an analytic approach that takes into account often-neglected thermodynamic and molecular parameters to produce much richer simulations than were previously possible. They examined simulations in which thousands of macromolecules of polyethylene were represented as interacting soft particles, coarse-grained modeling in other words and successfully applied their new approach to bring the missing fine-grained information back into the simulations to make them more realistic.