𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Applications of molecular graphics and molecular electrostatic potentials to the inhibitors of the enzyme ADPRT

✍ Scribed by D. Higgins

Publisher
Elsevier Science
Year
1989
Tongue
English
Weight
120 KB
Volume
7
Category
Article
ISSN
0263-7855

No coin nor oath required. For personal study only.

πŸ“œ SIMILAR VOLUMES

Suitability of the PM3-derived molecular
Suitability of the PM3-derived molecular electrostatic potentials
✍ Carlos AlemΓ‘n; F.J. Luque; M. Orozco πŸ“‚ Article πŸ“… 1993 πŸ› John Wiley and Sons 🌐 English βš– 832 KB

A systematic study of the suitability of PM3-derived molecular electrostatic potentials (MEPs) is presented. Forty-six MEP minima, 81 electrostatic charges, and 17 electrostatic dipoles were determined at the PM3 level and compared with those obtained from the ab initio 6-31G\* wave function, as wel

Reliability of the AM1 wavefunction to c
Reliability of the AM1 wavefunction to compute molecular electrostatic potentials
✍ F.J. Luque; M. Orozco πŸ“‚ Article πŸ“… 1990 πŸ› Elsevier Science 🌐 English βš– 617 KB

The reliability of the semiempirical AM1 wavefunction for computing molecular electrostatic potentials (MEP) is examined. The differences between this procedure and the ab initio SCF MEP lie in the freezing of the inner electrons and in the origin of the first-order density matrix. The characteristi