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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

QM+ESP

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

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