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Ab initio geometry refinement of some selected structures of the model dipeptide N-acetyl N'-methyl serine amide

✍ Scribed by Khamis Siam; V.Joseph Klimkowski; Chris Van Alsenoy; John D. Ewbank; Lothar Schäfer


Book ID
119116804
Publisher
Elsevier Science
Year
1987
Tongue
English
Weight
548 KB
Volume
152
Category
Article
ISSN
0166-1280

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Conformational transitions and geometry
✍ 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