Here we report oursimulations on ion-channel simulations where we model the ion-channelin all-atom resolution and the surrounding water and lipids at the CGlevel. Bridging the time and length scaleseparation between molecular at the mesoscopic phenomena is a severechallenge for molecular simulation of soft matter and biomolecularsystems, particularly membrane systems. Currently, large-scale moleculardynamics (MD) simulations are performed using so-called coarse grain(CG) models. CG models are composed of a reduced numberof interaction sites that represent groups of atoms in order todrastically lower the computational demand at the price of losing theatomistic detail and chemical specificity. A promising avenue ofresearch is multiscale modeling through coupling of an atomisticmodel to a CG model, in analogy to the successful examples found forhybridquantum/classical approaches. We report on a system of water, lipid, protien which can change representations represents on the fly as the system evolves.

Adaptive multiscale modeling of bilayer systems

240th National Meeting (2010)

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