A Sobering Assessment of Small-Molecule Force Field Methods for Low Energy Conformer Predictions

Autor:	Kanal, Ilana Y., Keith, John A., Hutchison, Geoffrey R.
Rok vydání:	2017
Předmět:	Physics - Chemical Physics
Druh dokumentu:	Working Paper
Popis:	We have carried out a large scale computational investigation to assess the utility of common small-molecule force fields for computational screening of low energy conformers of typical organic molecules. Using statistical analyses on the energies and relative rankings of up to 250 diverse conformers of 700 different molecular structures, we find that energies from widely-used classical force fields (MMFF94, UFF, and GAFF) show unconditionally poor energy and rank correlation with semiempirical (PM7) and Kohn-Sham density functional theory (DFT) energies calculated at PM7 and DFT optimized geometries. In contrast, semiempirical PM7 calculations show significantly better correlation with DFT calculations and generally better geometries. With these results, we make recommendations to more reliably carry out conformer screening. Comment: 20 pages, 8 figures
Databáze:	arXiv
Externí odkaz:	http://arxiv.org/abs/1705.04308 Zobrazit plný text záznamu View this record from Arxiv