Theoretical and Computational Chemistry

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

Stefan Grimme Mulliken Center for Theoretical Chemistry, University Bonn


The semi-empirical 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 approach us used for three common problems, i.e., conformer search, chemical reaction space exploration in a virtual nanoreactor, and for guessing reaction paths.
For typical conformational search problems of drug-like organic molecules, the new MTD(RMSD) algorithm yields lower energy structures and more complete conformer ensembles at reduced computational effort compared with its already well performing predecessor.

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