flare™

Flare Quantum Mechanics

State-of-the-art Quantum Mechanics (QM) calculations for your ligands

Based on the popular Psi4 implementation, the Quantum Mechanics module in Flare 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
Use QM to calculate and display the 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

1600x900_Flare-V6.1-QM

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.

References and acknowledgements

https://psicode.org/

D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, J. S. O’Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, Psi4 1.4: Open-Source Software for High-Throughput Quantum Chemistry, J. Chem. Phys., 2020, 152, 184108