A practical procedure for the determination of electrostatic charges of large molecules

Journal of Computer-aided Molecular Design
M Orozco, F J Luque

Abstract

A practical procedure for the precise determination of electrostatic charges, which are evaluated by fitting the rigorous quantum mechanical molecular electrostatic potential to a monopole-monopole expression, is presented. The proposal of this procedure arises from the study of the minimum requirements necessary to obtain reliable electrostatic charges. Such a study is focused on: (i) the dependence of the electrostatic charges on the set of points where the quantum mechanical and the monopole-monopole molecular electrostatic potentials are fitted; thus, both the influence of the number of points and their distribution in layers located out of the van der Waals radii of the atoms are examined, and (ii) the reliability of the use of fractional models for the evaluation of electrostatic charges of large molecules. Results point out that the optimum number of points is defined by a density of points ranging from 0.45 to 0.60 points/A2 when four layers (separated by 0.2 A) are considered. Nevertheless, the use of only two layers (separated by 0.4 A) for large molecules is recommended, thus enabling one to obtain reliable charges at a reduced computational cost. Moreover, results justify the use of fractional models for the determi...Continue Reading

References

Oct 23, 1987·Science·J A McCammon
Apr 1, 1986·Journal of Computational Chemistry·Scott J WeinerDavid A Case

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Citations

Aug 1, 1992·Journal of Computer-aided Molecular Design·C Alemán, M Orozco
Apr 1, 1993·Journal of Computer-aided Molecular Design·J RuizR Pouplana
Aug 1, 1997·Proteins·M OrozcoF Javier Luque
Jun 25, 2005·Chemistry : a European Journal·Alberto PérezModesto Orozco
Jun 1, 1995·European Journal of Biochemistry·C AlhambraM Orozco

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