A detailed study of VESPA electrostatic potential-derived atomic charges
Beck B, Clark T, Glen R (1995)
Publication Status: Published
Publication Type: Journal article
Publication year: 1995
Journal
Publisher: Springer Verlag (Germany)
Book Volume: 1
Pages Range: 176-187
Journal Issue: 4
Abstract
VESPA, an improved semiempirical method for the calculation of electrostatic potential-derived atomic charges has been tested. It is shown that this approach is even less dependent upon molecular orientation than ''high density'' CHELPG ab initio ESP-derived charges. The conformational dependence of VESPA charges has been investigated for rotation around the C-N bond in formamide and 11 different conformers of glycerolphosphorylcholine. The results obtained are compared to the corresponding ab initio values. Finally, VESPA is used to calculate electrostatic potential-derived charges for bioorganic molecules. We discuss the abilities and the limitations of ESP charges in this area.
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Germany (DE)How to cite
APA:
Beck, B., Clark, T., & Glen, R. (1995). A detailed study of VESPA electrostatic potential-derived atomic charges. Journal of Molecular Modeling, 1(4), 176-187. https://doi.org/10.1007/s008940050014
MLA:
Beck, Bernd, Timothy Clark, and Robert Glen. "A detailed study of VESPA electrostatic potential-derived atomic charges." Journal of Molecular Modeling 1.4 (1995): 176-187.
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