flare™
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.
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.
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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