Wednesday, May 30, 2018

Reliable and Performant Identification of Low-Energy Conformers in the Gas Phase and Water

Anna Theresa Cavasin, Alexander Hillisch, Felix Uellendahl, Sebastian Schneckener, and Andreas H. Göller (2018)
Highlighted by Jan Jensen

Copyright 2018 American Chemical Society

In my opinion the most important conclusion from this article is that PBEh-3c/GFN-xTB is an excellent approximation to PBE0-D3(BJ)/def2-TZVP/GFN-xTB when finding low energy conformations in both the gas phase and water. 

The authors chose 93 drug-like molecules and generated up to 100 conformation low-energy (< 20 kcal/mol) structures for each and computed the relative PBE0 energy of the conformer ranked lowest according to, e.g. PBEh-3c/GFN-xTB for each molecule. As you can see from the box-plots above the lowest energy structure found by PBEh-3c/GFN-xTB is virtually always within 0.5 kcal/mol of that predicted by PBE0-D3(BJ)/def2-TZVP/GFN-xTB. This is remarkable given the fact that PBEh-3c is 100-1000 times faster than PBE0-D3(BJ)/def2-TZVP according to the authors.