CSSI Framework: Cyberloop for Accelerated Bionanomaterials Design

We highlight the development of an integrated cyberinfrastructure for molecular dynamics simulations of nanomaterials and biomaterials from atoms to micrometers in high accuracy and with high level automation, suitable for use by experts and significantly lowering the barrier for use by non-experts. We integrated the INTERFACE force field (IFF) and the IFF surface model database for a wide range of inorganic materials into CHARMM-GUI and OpenKIM, resulting in a new CHARMM-GUI Nanomaterial Modeler as an easy-to-use, web-based interactive platform for the simulation of inorganic, organic, and biological hybrid materials ("bionanomaterials"). OpenKIM was expanded for new functionality to facilitate performance comparisons of bonded force fields such as IFF and CHARMM in addition to nonbonded (reactive) force fields. The chemistry coverage of IFF was more than doubled, including metals, oxides, minerals, 2D materials, gases, and full compatibility with solvents, drugs, proteins, DNA, lipids, polymers, and unlimited materials combinations. The project has to-date supported 5 graduate students (including minority), 3 postdocs, and multiple undergraduate students. We held a 2-day workshop with nationwide and international participation in 2021. Please see details and next steps in the poster.