Molecular dynamics simulations of nucleic acid–protein complexes

Molecular dynamics simulation studies of protein–nucleic acid complexes are more complicated than studies of either component alone—the force field has to be properly balanced, the systems tend to become very large, and a careful treatment of solvent and of electrostatic interactions is necessary. Recent investigations into several protein–DNA and protein–RNA systems have shown the feasibility of the simulation approach, yielding results of biological interest not readily accessible to experimental methods.