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

preprint
submitted on 01.02.2019 and posted on 01.02.2019 by Stefan Grimme
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.

Funding

DFG/"Gottfried Wilhelm Leibniz-Preis"

History

Email Address of Submitting Author

grimme@thch.uni-bonn.de

Institution

Mulliken Center for Theoretical Chemistry, University Bonn

Country

Germany

ORCID For Submitting Author

0000-0002-5844-4371

Declaration of Conflict of Interest

no conflict of interest

Version Notes

version 1

Exports