Electronegativity equalization method

Sorich MJ, McKinnon RA, Miners JO, Winkler DA, Smith PA. Rapid prediction of chemical metabolism by human UDP-glucuronosyltransferase isoforms using quantum chemical descriptors derived with the electronegativity equalization method. J Med Chem 2004 47 5311-7. 

Toufar H, Baekelandt BG, Janssens GOA, Mortier WJ, Schoonheydt RA (1995) Investigation of supramolecular systems by a combination of the electronegativity equalization method and a Monte-Carlo simulation technique. J Phys Chem 99(38) 13876—13885... 

Yang ZZ, Wang CS (1997) Atom-bond electronegativity equalization method. 1. Calculation of the charge distribution in large molecules. J Phys Chem A 101(35) 6315-6321... 

Wang CS, Li SM, Yang ZZ (1998) Calculation of molecular energies by atom-bond electronegativity equalization method. Theochem J Mol Struct 430, 191-199... 

Wang CS, Yang ZZ (1999) Atom-bond electronegativity equalization method. II. Lone-pair electron model. J Chem Phys 110(13) 6189-6197... 

Cong Y, Yang ZZ (2000) General atom-bond electronegativity equalization method and its application in prediction of charge distributions in polypeptide. Chem Phys Lett 316(3-4) 324-329... 

Yang ZZ, Wang CS (2003) Atom-bond electronegativity equalization method and its applications based on density functional theory. J Theor Comput Chem 2(2) 273-299... 

Yang ZZ, Wu Y, Zhao DX (2004) Atom-bond electronegativity equalization method fused into molecular mechanics. I. A seven-site fluctuating charge and flexible body water potential function for water clusters. J Chem Phys 120(6) 2541-2557... 

As a further step currently under investigation, the relationship between local polarizability and local softness is studied with the aim to substitute atom-in-molecule polarizabilities by atom-condensed softness values. In this way, conceptual DFT could be exploited in a computational strategy, an ansatz rarely used until now, the best known example being the electronegativity equalization method [101]. 

Heidler, R., janssens, G.O.A., Mortier, W.J., and Schoonheydt, R.A. (1995) Charge sensitivity analysis of intrinsic basicity of faujasite-type zeolites using the electronegativity equalization method... 

The LIE method has also been used with continuum electrostatic methods. Nicolotti et al. (27) have published a nice report on this use of the LIE method for screening benzamidine inhibitors of thrombin. Another recent study used the atom-bond electronegativity equalization method on force field with the generalized Born (GB) continuum electrostatics approach to predict binding free energies of HIV-1 protease inhibitors (28). 

Bultinck, R, Langenaeker, W., Carb6-Dorca, R. and Tollenaere, J.P., Fast calculation of quantum chemical molecular descriptors from the electronegativity equalization method, J. Chem. Inf. Comput. Sci., 43, 422-428, 2003. 

Bultinck, P., Langenaeker, W., Lahorte, P., de Proft, R, Geerlings, P., Waroquier, M., and Tollenaere, J.P. The electronegativity equalization method I Parametrization and validation for atomic charge calculations, J. Phys. Chem. A, 106, 7887-7894, 2002a. 

Electronegativity Equalization Method Electron Population Space Fukui Function Group (Level of Resolution)... 

Electronegativity Equalization Method for the Calculation of Atomic Charges in Molecules. 

J. Phys. Chem., 99, 13876-13885 (1995). Investigation of Supramolecular Systems by a Combination of the Electronegativity Equalization Method and a Monte Carlo Simulation Technique. 

A semiempirical model that has been particularly useful in zeolite studies is known as the electronegativity equalization method (EEM). EEM is based on the following assumptions (1) the electron density can be partitioned into spherical atomic contributions (2) T[p] and Ve [p] in Eq. [6] can be written as a second-order Taylor expansion of the effective charges and (3) each atom i carries an effective charge q,- = Z, - N,, where Z, and N, are the charge on the nucleus and the number of electrons in the atom, respectively. Then the total energy is given ... 

In 1996 a force field model was proposed in which geometry-dependent charges are calculated by EEM. This model, called consistent implementation of the electronegativity equalization method (CIEEM), combines a force field representation for the PES (e.g., Eq. [19]) with the EEM equation for the electronic energy (Eq. [7]) in such a way that the atomic terms of Eq. [7] explicitly enter the expression for the potential energy. Thus, within the CIEEM, the expression for the steric energy in the MM force field model will read... 

K. S. Smirnov and B. van de Graaf, /. Chem. Soc., Faraday Trans., 92, 2469 (1996). A Consistent Implementation of the Electronegativity Equalization Method in Molecular Mechanics and Molecular Dynamics. 

One approach would be the calculation of AA, which for a diatomic molecule gives qk = AA. But this can only be considered a zero-order approximation it is necessary to take into account the further changes that occur as the interacting systems approach each other more closely. This has been done and presented as the electronegativity equalization method, or EEM. The key equation is given by... 

There have been several studies in which certain properties of crystalline compounds have been calculated. These include charges on the atoms, acidity, basicity and reactivity of atoms and bonds. The approaches are based on absolute EN and local softness, primarily. The objectives are to estimate the strength of various bonds, reactivity of sites to electron donors and acceptors, and so on. It is to be hoped that such information can be useful in synthesis of complex substances and their stabiliy to various internal disproportionation changes. Both electronegativity equalization methods (EEM) and EHT calculations have been used. 

Gilson, M.K., Gilson, H.S.R. and Potter, M.J. (2003) Fast assignment of accurate partial atomic charges an electronegativity equalization method that accounts for alternate resonance forms. /. Chem. Inf Comput. Sci, 43, 1982-1997. 

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