Glycine conformational analysis
β Scribed by Hu, Ching Han; Shen, Mingzuo; Schaefer, Henry F.
- Book ID
- 121423555
- Publisher
- American Chemical Society
- Year
- 1993
- Tongue
- English
- Weight
- 793 KB
- Volume
- 115
- Category
- Article
- ISSN
- 0002-7863
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Integral equation theory is applied to the determination of the intramolecular potential of mean force for the glytine dipeptide, N-acetyl glycyl-N-methylamide, in aqueous solution. The solvated free energy for the dipeptide as a function of the dihedral angles + and 4 (Ramachandran plot) is determi
Ab initio geometry optimizations were performed on gaseous protonated glycine using the second-order MΓΈllerαPlesset perturbation theory with the 6-31G\*, 6-31G\*\*, 6-31qG\*\*, and 6-311qG\*\* basis sets. Eight energy minima and 12 saddle points in the low-energy region of the electronic potential e