Molecular electrostatic potential MEP values on the van der Waals surfaces of 20 amino acids were computed using experimental geometries and four Ε½ . Ε½ . different types of charge distributions, that is, i potential-derived CHelpG charges Ε½ . obtained from ab initio SCF calculations using the 3-21G
β¦ LIBER β¦
Study of hybridization displacement charge distribution using ab initio wave functions and evaluation of molecular electrostatic properties
β Scribed by A Kumar; P.C Mishra
- Book ID
- 114141430
- Publisher
- Elsevier Science
- Year
- 2001
- Tongue
- English
- Weight
- 181 KB
- Volume
- 543
- Category
- Article
- ISSN
- 0166-1280
No coin nor oath required. For personal study only.
π SIMILAR VOLUMES
Charge distributions and molecular elect
β
P. S. Kushwaha; Anil Kumar; P. C. Mishra
π
Article
π
1999
π
John Wiley and Sons
π
English
β 267 KB
π 1 views
Quantitative comparison of molecular ele
β
JesΓΊs RodrΓguez; Francesc Manaut; Ferran Sanz
π
Article
π
1993
π
John Wiley and Sons
π
English
β 506 KB
A quantitative comparative analysis of molecular electrostatic potential (MEP) distributions generated from different wave functions was carried out. Wave functions were computed by using MNDO, AM1, STO-3G, 3-ZlG, 4-31G, 6-31G, 4-31G\*, 6-31G\*, and 6-31G\*\* methods. Ten different compounds, which
Ab initio calculations on large molecule
β
Tetsuro Oie; Gerald M. Maggiora; Ralph E. Christoffersen
π
Article
π
2009
π
John Wiley and Sons
π
English
β 671 KB
Studies on the molecular structures, vib
β
X.D. Gong; H.M. Xiao
π
Article
π
2001
π
Elsevier Science
π
English
β 108 KB