✦ LIBER ✦
Conformational analysis of 4-aryl-dihydropyrimidine calcium channel modulators. A comparison of ab initio, semiempirical and X-ray crystallographic studies
✍ Scribed by C. Oliver Kappe; Walter M.F. Fabian; Marcus A. Semones
- Book ID
- 104207606
- Publisher
- Elsevier Science
- Year
- 1997
- Tongue
- French
- Weight
- 761 KB
- Volume
- 53
- Category
- Article
- ISSN
- 0040-4020
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✦ Synopsis
The conformational features of 4-aryl-dihydropyrimidine calcium channel modulators were investigated by computational and X-ray crystallographic studies. The geometries of dihydropyrimidines 8-11 were fully optimized using ab initio (HF/3-21G) and semiempirical (AMI, AMi/MM, PM3, PM3/MM) methods, and rotational barriers for important functional groups determined. All computational treatments predict the lowest energy conformation to be identical with the recently proposed receptor-bound geometry.