Application of the PM6 semi-empirical method to modeling proteins enhances docking accuracy of AutoDock

2009647 citationsJournal Articlegold Open Access

Authors

Zsolt Bikádi · Research and Development for Silicates and Ceramics

Abstract

Our results demonstrate that the accuracy of determination of complex geometry using AutoDock 4 for docking calculation greatly increases with the use of quantum chemical partial charge calculation on both the ligands and proteins.

Topics & Keywords

Computational Drug Discovery Methods Protein Structure and Dynamics Enzyme Structure and Function

UN Sustainable Development Goals

Affordable and clean energy

Publication Details

Published in: Journal of Cheminformatics

Volume 1, Issue 1, pp. 15-15

DOI: 10.1186/1758-2946-1-15

Field-Weighted Citation Impact: 18.81