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A New Topological Model for the Calculation of Partial Atomic Charges

✍ Scribed by Oliferenko, A. A.

Book ID
111566576
Publisher
Springer
Year
2000
Tongue
English
Weight
43 KB
Volume
375
Category
Article
ISSN
0012-5008

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πŸ“œ SIMILAR VOLUMES

A new model for calculating atomic charg
A new model for calculating atomic charges in molecules
✍ Johann Gasteiger; Mario Marsili πŸ“‚ Article πŸ“… 1978 πŸ› Elsevier Science 🌐 French βš– 218 KB

Although the qualitative concept of partial charges of atoms in molecules is widely accepted and used among chemists, the assignment of quantitative values is met with difficulties. Experimental methods give only indirect access to atomic charges and different interpretations might result in varying

Solvated ensemble averaging in the calcu
Solvated ensemble averaging in the calculation of partial atomic charges
✍ M. Basma; S. Sundara; D. Γ‡algan; T. Vernali; R. J. Woods πŸ“‚ Article πŸ“… 2001 πŸ› John Wiley and Sons 🌐 English βš– 179 KB

## Abstract In the calculation of partial atomic charges, for use in molecular mechanics or dynamics simulations, it is common practice to select only a single conformation for the molecule of interest. For molecules that contain rotatable bonds, it is preferable to compute the charges from several