The rise of ionic liquids (ILs) as biologically relevant solvents can be attributed to their versatile tunability. The potential number of plausible ILs is nearly limitless. In each IL the cation and anion can be selected to elicit specific physical properties; the major limitation in selection is that the components be too missuited to crystallize at working temperatures. It is this tunability however, that makes studying ILs difficult through typical means. There are too many options, and the general mechanisms by which ILs affect biomolecules remain unclear. Coarse-grained models are a uniquely suited resolution to the combinatorics problem. Further, mixed resolution simulations of coarse-grained solvent and all atom systems can help avoid artificially restrained or biased structural conformations of the system of interest while retaining the benefit of enhanced simulation speed. Thus far mixed resolution models have largely focused on coarse grained water. Other methods, such as adaptive resolution simulations, i require multiple calculations accruing additional computational expense. We present here, a mixed-resolution simulation protocol applicable to a vast number of ionic liquids and any all atom system. This technique enables rapid simulation and screening of ILs suitable to a given purpose. The coarse-grained models result in a smoother potential that eliminates the need for charge scaling and long simulations. This model also makes it possible to create novel ILs, and assess emergent properties, through changing elements of the coarse grained model or connecting coarse grained beads in unique ways. Although the model has been parameterized for ILs, the this approach is broadly applicable.

A mixed resolution protocol to assess ionic liquid effects on biological system

255th National Meeting (2018)

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