Relating kinetic rates and local energetic roughness by accelerated molecular-dynamics simulations

Abstract

We show that our accelerated molecular-dynamics (MD) approach can extend the time scale in all-atom MD simulations of biopolymers. We also show that this technique allows for the kinetic rate information to be recaptured. In deducing the kinetic rates, the relationship between the local energetic roughness of the potential-energy landscape and the effective diffusion coefficient is established. These are demonstrated on a very slow but important biomolecular process: the dynamics of cis-trans-isomerization of Ser-Pro motifs. We do not only recapture the slow kinetic rates, which is difficult in traditional MD, but also obtain the underlying roughness of the energy landscape of proteins at atomistic resolution.