Cyberloop for Accelerated Bionanomaterials Design

This project aims at building a sustainable computational infrastructure for all-atom simulations of compounds and multiphase materials across the periodic table in high accuracy up to the 1000 nm scale. Cyberloop consolidates previously disconnected platforms for soft matter and solid state simulations (IFF, OpenKIM, and CHARMM-GUI) into a single unified framework. The new integrated infrastructure will enable users to set up complex bionanomaterial configurations, select reliable force fields, generate input scripts for popular simulation platforms, and assess the uncertainty in the results. Innovations include automated charge assignment protocols and file conversions, expansion of the Interface force field (IFF) and surface model databases, extension of the Open Knowledgebase of Interatomic Models (OpenKIM) to bonded force fields and AI-based force field selection tools, and development of new Nanomaterial Builder and Bionano Builder modules in CHARMM-GUI. Cyberloop supports the discovery of the next generation of therapeutics, materials for energy conversion, and ultrastrong composites, and trains an interdisciplinary, diverse, and cyber-savvy workforce.