Prediction of antibacterial activity of some diarylheptanoids isolated from Garuga species by molecular mechanics and molecular orbital calculations

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 📂 Article 📅 2005 🏛 Elsevier Science 🌐 English ⚖ 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