Ionic liquids (ILs) have received significant attention in the past few decades as a novel class of materials with numerous proposed biological applications. One aspect of their interesting behavior as applied to biological systems is the fact that they are typically polar and organic, so ILs can be designed with attributes reminiscent of both aqueous and organic solvent environments. Despite all of the promise and research, there remain fundamental questions about the behavior of ILs that have been particularly slow to answer because of the highly specific interactions of ILs and amino acids. In my talk I will discuss my group’s use of molecular dynamics simulations to understand the interplay of ILs and biomolecules, including the structure of the intrinsically disordered protein FlgM, the folding of the miniprotein Trp-cage, and the permeability of biological membranes. A feature of these effects on protein structure and cell membrane permeability, is that they are very specific to the IL and biomolecular system considered. The final component will be to discuss our efforts to scale our methods so that we can tackle more IL combinations more quickly than typical all-atom simulations permit.

Interplay of ionic liquids and biomolecules: Considering protein structure and membrane permeability

255th National Meeting (2018)

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