Coarse-graining of solvent effects in force-probe molecular dynamics simulations (B03)

• Subject Area: Statistical Physics, Nonlinear Dynamics, Complex Systems, Soft and Fluid Matter, Biological Physics
• Term: since 2014
• Project identifier: Deutsche Forschungsgemeinschaft (DFG) - Project number 233630050

In the present project we use hybrid schemes for solutions that allow to treat the solute in an all-atom manner and the solvent molecules at a coarse grained level. This is of particular importance in force-probe molecular dynamics simulations, where simulation boxes may become large. In the past, we have studied calixarene dimers in mesytilene solvent and found that excellent results can be achieved with the AdResS methodology developed in project B4. In the future, we plan to extend these studies to systems that exhibit more complex folding/unfolding kinetics, such as polypeptides and RNA, and to consider protic solvents.

• DFG Programme: CRC/Transregios
• Subproject of: TRR 146: Multiscale Simulation Methods in Soft Matter Systems
• Applicant Institution: Johannes Gutenberg-Universität Mainz
• Project Heads: Professor Dr. Gregor Diezemann; Professor Dr. Jürgen Gauß