(159g) Water-Mediated Interactions Involving Heterogeneous Molecules, Surfaces, and Phases

Hydrophobic interactions are a fundamental driving force for self-organization and self-assembly in biology. From a theoretical point of view, both hydrophobic solvation and interactions have been studied extensively for model solutes and interfaces. However, many molecules of interest are highly heterogeneous in both chemistry and conformations (e.g., through configurational fluctuations in non-rigid systems). In this talk, I discuss our recent work to understand the ways such heterogeneities can impact water-mediated interactions, leveraging collaborations with experimental groups using model systems that can be well-controlled and characterized. I also discuss the application of a variety of techniques – including nonequilibrium simulations, optimization algorithms, and coarse-graining strategies – that help illuminate the physical picture.