Dr. Steffen Wolf
Insitut für Physik, Universität Freiburg
spricht zum Thema
Langevin-based coarse-graining of molecular dynamics into free energies and friction profiles
Abstract:
Fully atomistic simulations of processes with rates longer than milliseconds, e.g., molecular complex formation and dissociation, are still far beyond the scope of current all-atom molecular dynamics (MD) simulations. To access such time scales and elucidate atomistic effects underlying the investigated processes, we have developed dissipation-corrected targeted MD. We enforce a molecular process along a reaction coordinate x and use the resulting bias force to calculate the free energy ∆G(x) and friction profile (x). Analysis of (x) allows insight into system dynamics not encoded in free energies. For example, this analysis elucidates position-dependent friction coming from hydration shells, and how these shells mediate important dynamics in ion solutions, protein-ligand systems as well as in ion channels. With ∆G(x) and (x) as input for a temperature-boosted integration of the Langevin equation, we readily simulate dynamics far beyond the limits of fully atomistic MD methods. The massive acceleration of dynamics facilitates the calculation of experimental observables such as I-V-characteristics in ion channels. Last, I will give an outlook on how we apply the method to explain driving-dependent viscosity in non-Newtonian fluids.
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