Exploration of Chemical Compound, Conformer, and Reaction Space with Meta-Dynamics Simulations Based on Tight-Binding Quantum Chemical Calculations

The semiempirical tight-binding based quantum chemistry method GFN2-xTB is used in the framework of meta-dynamics (MTD) to globally explore chemical compound, conformer, and reaction space. The biasing potential given as a sum of Gaussian functions is expressed with the root-mean-square-deviation (RMSD) in Cartesian space as a metric for the collective variables. This choice makes the approach robust and generally applicable to three common problems (i.e., conformer search, chemical reaction space exploration in a virtual nanoreactor, and for guessing reaction paths). Because of the inherent locality of the atomic RMSD, functional group or fragment selective treatments are possible facilitating the…

• DF
  Deutsche Forschungsgemeinschaft
• GW
  Gottfried Wilhelm Leibniz Universität Hannover