Flare Quantum Mechanics

Based on the popular Psi4 and GFN2-xTB implementations, Quantum Mechanics in Flare offers accurate ab-initio DFT-level calculations as well as a computationally efficient semi-empirical tight-binding approach. The QM module features robust pre-defined settings novel users can trust, as well as a choice of different levels of theory for more experienced users.

• Run QM experiments to optimize the input geometry and calculate the QM energy and properties of ligands, conformations and poses
• Optimize the computational efficiency of your workflow by running fast semi-empirical optimizations of large ligands and peptides, followed by single-point energy refinement at DFT-level
• Use QM to calculate and display the electron density and molecular electrostatic potential for your ligands
• Calculate and visualize the QM torsion profile for selected rotamers in ligands of interest using a friendly wizard-driven workflow
• Optimize calculation time by using the Cresset Engine Broker™ to connect to a local cluster or cloud computing facilities

QM provides an accurate description of a ligand’s electronic structure, enabling molecular electrostatic potentials to be calculated at a high level of theory. Red = positive electrostatics; Blue = negative electrostatics.