We employ molecular simulation techniques to understand and predict the functions of molecules and molecular assemblies, such as lipid membranes, with the goal of informing the design of novel materials. To address technical challenges in bio- and soft-matter systems, we utilize multiscale molecular modeling approaches that span a wide range of length scales - from subatomic quantum mechanical descriptions to coarse-grained molecular models, extending up to the micron scale. Through the development of these simulation methodologies and their application to contemporary scientific problems, we aim to advance the frontiers of molecular simulation research.
