We developed and optimized implicit solvent coarse-grained (CG) model for both qualitative (with top-down modeling method) and quantitative simulations (with bottom-up modeling method). The use of implicit solvent enables simulations on large length- and time-scales with a computational speedup more than three to four orders of magnitude compared to all-atom bilayer simulations. The top-down qualitative CG modeling is powerful for exploring macroscopic large-scale physical mechanism and generic properties. While the quantitative CG modeling is especially useful for studying the phenomena at mesoscopic spatial and temporal scales which nevertheless require a fair description of chemical specificity.

Top-Down CG Modeling

mem.tdmem.td1

Bottom-Up CG Modeling

toc.wang

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