Molecular dynamics simulations of G-DNA and perspectives on the simulation of nucleic acid structures

► MD simulation is a 'single molecule' method complementing atomistic experiments. ► The power of MD in the last couple of years extended from ns to micros time scale. ► MD simulation technique is prone to over-interpretation. ► The outcome of MD depends mainly on the quality of the force field. ► Ongoing reparameterizations of the force field dihedral terms have major impact on MD.