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On the use of conformationally dependent geometry trends from ab initio dipeptide and oligopeptide studies in empirical peptide modeling

✍ Scribed by Lothar Schäfer; Susan Q. Newton; Frank A. Momany; V. Joseph Klimkowski

Book ID
113257382
Publisher
Elsevier Science
Year
1991
Tongue
English
Weight
947 KB
Volume
232
Category
Article
ISSN
0166-1280

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On the use of conformationally dependent
On the use of conformationally dependent geometry trends from ab initio dipeptide studies to refine potentials for the empirical force field CHARMM
✍ Frank A. Momany; Valentine J. Klimkowski; Lothar Schäfer 📂 Article 📅 1990 🏛 John Wiley and Sons 🌐 English ⚖ 805 KB

Previous 4-21G ab initio geometry optimizations of various conformations of the model dipeptides (N-acetyl "methyl amides) of glycine (GLY) and the alanine (ALA) have been used to help refine the empirical force constants and equilibrium geometry in the CHARMM force field for peptides. Conformationa