Local geometry maps and conformational transitions between low-energy conformers of N-acetyl-N′-methyl glycine amide: An ab initio study at the 4–21g level with gradient relaxed geometries

Conformational transitions and geometry

Conformational transitions and geometry differences between low-energy conformers of N-acetyl-N′-methyl alanineamide: An ab initio study at the 4-21G level with gradient relaxed geometries

✍ Lothar Schäfer; V. J. Klimkowski; Frank A. Momany; H. Chuman; C. Van Alsenoy 📂 Article 📅 1984 🏛 Wiley (John Wiley & Sons) 🌐 English ⚖ 672 KB

Energy pathways between the OR, P', Q q , and P-regions of the conformational energy surface of N-acetyl-Wmethylalanyl amide were obtained by SCF ab initio calculations on the 4-21G level, with gradient geometry optimization at each point. The calculations indicate that no barrier exists at this com