Regensburg 2016 – wissenschaftliches Programm
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BP: Fachverband Biologische Physik
BP 10: Colloids and Complex Fluids III (Joint Session CPP/DY/BP)
BP 10.5: Vortrag
Montag, 7. März 2016, 16:00–16:15, H42
Multiscale modelling of complex (macro-)molecular fluid mixtures — •Christoph Junghans1, Tiago E. de Oliveira2,3, Paulo A. Netz2,3, Debashish Mukherji2, and Kurt Kremer2 — 1CCS Division, Los Alamos National Laboratory, Los Alamos, NM 87545, USA — 2Max-Planck Institut für Polymerforschung, Ackermannweg 10, 55128 Mainz Germany — 3Universidade Federal do Rio Grande do Sul, Porto Alegre, Brazil
Many biophysical processes in water are determined by the interactions of cosolvents within the hydration shells of dissolved molecules. Computational approaches are mostly limited to the “mid sized" all-atom simulation protocols. While all-atom simulations are suitable in some cases, problems arise when concentration fluctuations are large, thus requiring efficient simulation methods. Therefore, we develop two distinct, yet related, multiscale methods. In one case, we develop a semi-grand canonical MD that heals the particle depletion [1] that uses the AdResS scheme [2], coupled with a metropolis particle exchange criterion. In AdResS, an all-atom region is coupled to a coarse-grained (CG) reservoir, where the particle exchange is performed. In the second protocol, we develop a “parameter free" CG model, which uses cumulative coordination within an iterative procedure [3]. Both methods preserve pair-wise structure of complex fluids and their solvation thermodynamics. We apply these methods to study several cases of (macro)molecular solvation in aqueous mixtures [1,3].
[1] D. Mukherji and K. Kremer, Macromolecules (2013). [2] S. Fritsch, et al. PRL (2012). [3] T. E. de Oliveira, et al. (2016).