Open Systems Simulations of Macromolecular Solutes through Adaptive Resolutions Simulations (AdResS)

Kurt Kremer
Max Planck Institute for Polymer Research

The relation between atomistic structure, architecture, molecular weight and material properties is of basic concern of modern soft matter science. A typical additional focus is the relation between structure and function in nanoscopic molecular assemblies. Here computer simulations on different levels of resolution play an increasingly important role. This is achieved by two different approaches, namely by sequential multiscale descriptions or adaptive schemes, which allow for a free exchange of particles (atoms, molecules) between the different levels of resolution. The latter is the topic of the present lecture. The extension to open systems MD (grand canonical MD) as well as recent Hamiltonian based molecular dynamics and Monte Carlo adaptive resolution methods will be discussed.
Typical applications are solvation of polymers in mixed good solvents, called co(non)solvency, hydration layers of large solutes and the combination of all atom and elastic network description of proteins and protein ligand binding.
Part of this work has been supported by the ERC Advanced Grant MOLPROCOMP
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