ITERATIVE PARTIAL EQUALIZATION OF ORBITAL ELECTRONEGATIVITY – A RAPID ACCESS TO ATOMIC CHARGES

By J. Gasteiger, M. Marsili. 1980

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Citations in the corpus

Molecular graph convolutions: moving beyond fingerprints (2016, methodology): “All features were generated with RDKit (Landrum), including Gasteiger atomic partial charges (Gasteiger and Marsili, 1980).”
PDB2PQR: expanding and upgrading automated preparation of biomolecular structures for molecular simulations (2007, unknown): “The coeﬃcients a , b , c and d were optimized by Gasteiger and Marsili using gas phase data on ionization potentials and electron aﬃnities.”
On the inner workings of Monte Carlo codes (2013, methodology): “Point charges: Parameters can be obtained by minimising the difference of the classical electrostatic potential and a QM electrostatic potential over many grid points (ChelPG methods) [16–18]; REPEAT method [19,20]; partial equalisation of orbital electronegativity (PEOE) or the Gasteiger method [21”
Application of the PM6 semi-empirical method to modeling proteins enhances docking accuracy of AutoDock (2009, methodology): “Input structures were prepared by using two different methods: (i), using Gasteiger charges for both the ligands and the proteins [17]; (ii), using PM6 charges calculated by MOPAC2009 [70] for both the ligands and the proteins.”
Automated docking to multiple target structures: Incorporation of protein mobility and structural water heterogeneity in AutoDock (2002, methodology): “Hydrogen atoms were added geometrically to ligands and charges added by the Gasteiger–Marsili method 18 in Sybyl (Tripos).”
Competitive fragmentation modeling of ESI-MS/MS spectra for putative metabolite identification (2013, background): “– Gasteiger charges Indicators for the quantised pair of Gasteiger charges (Gasteiger and Marsili 1980) for the ion and NL root atoms in the original unbroken molecule.”
TarFisDock: a web server for identifying drug targets with docking approach (2006, background): “The structures can be minimized by means of molecular mechanics, and Gasteiger charges (29) should be assigned to them.”
AutoGrow: A Novel Algorithm for Protein Inhibitor Design (2009, methodology): “ADT (49) was then used to remove non-polar hydro-gens and assign Gasteiger charges (50) to both the protein and the ligand structures.”