Molecular dynamics with the united-residue model of polypeptide chains. II. Langevin and Berendsen-Bath dynamics and tests on model alpha-helical systems

A study introduces the Langevin dynamics with the united-residue (UNRES) force field to take into account the dynamic effects of the solvent. It is found that the UNRES time scale is 4 times longer than that of all-atom molecular dynamics simulations because the degrees of freedom corresponding to the fastest motions in UNRES are averaged out.