๐”– Bobbio Scriptorium
โœฆ   LIBER   โœฆ

Calculation of electrostatic potential maps and atomic charges for large molecules

โœ Scribed by Tasi, Gyula; Palinko, Istvan; Nyerges, Levente; Fejes, Pal; Foerster, Horst

Book ID
121308306
Publisher
American Chemical Society
Year
1993
Tongue
English
Weight
416 KB
Volume
33
Category
Article
ISSN
0095-2338

No coin nor oath required. For personal study only.

๐Ÿ“œ SIMILAR VOLUMES

A method for calculating atomic charges
A method for calculating atomic charges in large molecules
โœ John Mullay ๐Ÿ“‚ Article ๐Ÿ“… 1988 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 599 KB

A simple electronegativity method is used to calculate atomic charges for molecules of interest to biochemistry. These include purines, pyrimidines, and amino acids. Results are compared to those obtained from other theoretical methods (ab initio and semiempirical) as well as to nuclear magnetic res

Electrostatic potential mapping using hy
Electrostatic potential mapping using hybridization displacement charge: Atomic parameters and transferability of charge and potential
โœ C. Gopi Mohan; P. C. Mishra ๐Ÿ“‚ Article ๐Ÿ“… 1998 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 199 KB ๐Ÿ‘ 1 views

Molecular electrostatic potential MEP maps and MEP-derived charges for certain molecules were studied by the ab initio approach using the 6-31G basis set. ลฝ . These results were used to obtain the parameters K and for fluorine, sulfur, and ลฝ . chlorine required for the hybridization displacement ch

A simple method for calculating reliable
A simple method for calculating reliable atomic charges in large molecules
โœ John Mullay ๐Ÿ“‚ Article ๐Ÿ“… 1988 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 689 KB

Modifications are made to a previously developed scheme for calculating atomic charge which uses orbital electronegativity and which requires minimal calculational effort. The introduced changes are a result of deficiencies noted in the earlier method which were due to an inadequate accounting of ef

A practical procedure for the determinat
A practical procedure for the determination of electrostatic charges of large molecules
โœ M. Orozco; F. J. Luque ๐Ÿ“‚ Article ๐Ÿ“… 1990 ๐Ÿ› Springer Netherlands ๐ŸŒ English โš– 828 KB

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 requirem