Extracting parameters for base-pair level models of DNA from molecular dynamics simulations

A method is described to extract a complete set of sequence-dependent energ y parameters for a rigid base-pair model of DNA from molecular dynamics (MD ) simulations. The method is properly consistent with equilibrium statistic al mechanics and leads to effective inertia parameters for the base-pair un its as well as stacking and stiffness parameters for the basepair junctions . We give explicit formulas that yield a complete set of base-pair model pa rameters in terms of equilibrium averages that can be estimated from a time series generated in an MD simulation. The expressions to be averaged depen d strongly both on the choice of coordinates used to describe rigid-body or ientations and on the choice of strain measures at each junction.