Fig. 1: Schematic workflow of interactive reactivity exploration in quantum mechanical/molecular mechanical (QM/MM) hybrid models.
From: Nanoscale chemical reaction exploration with a quantum magnifying glass
The molecule shown is chain A of the peptide hormone insulin. The upper sequence of protocols (shown as blue boxes) illustrates the automated QM/MM model generation and subsequent interactive path generation and optimization protocol. The lower protocol sequence illustrates the automated generation of a QM model, followed by automated reaction search in this model, and subsequent QM/MM refinement. Relevant SCINE modules that drive the individual steps are depicted as purple gears. Employed electronic structure/ML/FF methods are depicted as white gears. All components of the modular SCINE software framework are accessible in the graphical user interface HERON, which includes, inter alia, a virtual environment64 for immediate visual and (optionally) haptic68 - 70 feedback denoted INTERACTIVE. READUCT is a module that provides direct access to structure optimization routines based on splines and curve optimization85,86. CHEMOTON48 implements fully automated single-ended mechanism explorations of chemical reaction mechanisms based on first principles.
