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VESPA: A new, fast approach to electrostatic potential‐derived atomic charges from semiempirical methods
Author(s) -
Beck Bernd,
Clark Timothy,
Glen Robert C.
Publication year - 1997
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/(sici)1096-987x(19970430)18:6<744::aid-jcc2>3.0.co;2-s
Subject(s) - atomic charge , grid , chemistry , electrostatics , computational chemistry , point (geometry) , atom (system on chip) , point particle , molecule , atomic physics , statistical physics , quantum mechanics , physics , computer science , mathematics , geometry , embedded system
An improved semiempirical method for computing electrostatic potential‐derived atomic charges is described. It includes a very fast algorithm for the generation of the grid points around the molecule and the calculation of the electrostatic potential at these points. The dependency of the atomic point charges obtained on the number of grid points used in the fitting procedure is examined. For “buried” atoms a high density grid is necessary. It is possible to obtain 6–31G*‐quality atom‐centered point charges, even for phosphorus compounds, using AM1 or PM3. This approach can therefore be recommended for general use in QSAR or molecular mechanics for any organic and bioorganic system up to about 200 atoms. © 1997 by John Wiley & Sons, Inc. J Comput Chem 18: 744–756, 1997