𝔖 Bobbio Scriptorium
✦   LIBER   ✦

A theoretical study of the minimum energy structures of diethystilbestrol and its analogs by molecular mechanics (MM2P), MNDO, and ab initio calculations

✍ Scribed by Darden, T.; McKinney, J. D.; Gottschalk, K.; Maynard, A. T.; Pedersen, L. G.

Book ID
126310005
Publisher
American Chemical Society
Year
1986
Tongue
English
Weight
616 KB
Volume
108
Category
Article
ISSN
0002-7863

No coin nor oath required. For personal study only.

πŸ“œ SIMILAR VOLUMES

Ab initio and molecular mechanics calcul
Ab initio and molecular mechanics calculations on imine derivatives: A study of the rotational barriers and the development of MM2 parameters
✍ Maria Kontoyianni; Andrew J. Hoffman; J. Phillip Bowen πŸ“‚ Article πŸ“… 1992 πŸ› John Wiley and Sons 🌐 English βš– 676 KB

The application of molecular mechanics methods for the study of structures has become a standard approach to conformational analysis. The MM2 force field has been extended to include imines. In general, a diverse group of aliphatic and aromatic imine structures can now be treated. The rotational ene

Evaluation of the odor activity of pyraz
Evaluation of the odor activity of pyrazine derivatives using structural and electronic parameters derived from conformational study by molecular mechanics (MM3) and ab initio calculations
✍ Kazuko Shimazaki; Takashi Inoue; Hiroki Shikata; Kazuhisa Sakakibara πŸ“‚ Article πŸ“… 2005 πŸ› Elsevier Science 🌐 English βš– 391 KB

The conformational and electronic properties of the odor compounds, pyrazine and its derivatives, were investigated by molecular mechanics (MM3) and ab initio molecular orbital calculations in order to evaluate an odor activity. The calculated results have suggested that the essential factors to giv