(702c) Computational Design of Water-Mediated Interactions

Hydrophobic interactions are a fundamental driving force for self-organization and self-assembly in biology, and key players in the production and performance of many synthetic materials. 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 (e.g., with both hydrophobic and hydrophilic groups) and conformations (e.g., through configurational fluctuations). Such heterogeneities produce a rich potential design space that can be leveraged to create surfaces and solutes with optimized thermophysical behaviors. In this talk, I discuss our recent work to understand and to design heterogeneities that impact water, solute partitioning and solubility, and complex water-mediated interactions.