Computational Studies of Microgels and Nanogels: Structure and Properties

In this review, we discuss recent computational advances in micro- and nanogel research, highlighting how modeling bridges the gap between molecular architecture and macroscopic behavior. By integrating All-Atom and, to a greater extent, coarse-grained simulations, the study elucidates mechanisms across multiple length- and time-scales, from molecular hydration to colloidal assembly. At fluid–fluid interfaces, particle softness dictates conformations ranging from "fried-egg" to highly flattened states, which directly influences emulsion stability. A key emerging direction is the transition toward inverse design, enabled by the integration of Artificial Intelligence and multiscale frameworks to predictively engineer functional microgel architectures for targeted therapeutic and industrial applications.