## Abstract __Ab initio__ calculations at the MP2/6‐311++G\*\* level of theory led recently to the identification of 13 stable conformers of gaseous glycine with relative energies within 11 kcal/mol. The stability of every structure depends on subtle intramolecular effects arising from conformation
Intramolecular steric effects and hydrogen bonding in regular conformations of polyamino acids
✍ Scribed by S. J. Leach; George Némethy; Harold A. Scheraga
- Publisher
- Wiley (John Wiley & Sons)
- Year
- 1966
- Tongue
- English
- Weight
- 921 KB
- Volume
- 4
- Category
- Article
- ISSN
- 0006-3525
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✦ Synopsis
Synopsis
A survey has been made, by using computer methods, of the types of helices which polypeptide chains can form, taking into account steric requirements and intramolecular hydrogen-bonding interactions. The influence on these two requirements, of small variations in the bond angles of the peptide residues, or of small changes in the overall dimensions of the helix (pitch and residues per turn), have been assessed for the special case of the a-helix. Criteria for the formation of acceptable hydrogen bonds have also been applied to helices of other types, viz., the Stus y-, W-, and r-helices. It was shown that the N-He a 0 and H . . -0-C angles in hydrogen bonds are sensitive to changes in
📜 SIMILAR VOLUMES
Density functional theory
## Abstract The influence of intramolecular hydrogen bonds and steric hindrance on distortion from planarity of the benzene ring and its aromaticity is shown for a series of substituted 2,4,6‐trinitroanilines. The crystal structure geometry and thegeometry optimized at the B3LYP/6‐311++G\*\* level
## Abstract The various conformers of the dicarboxylic acids HO~2~C(CH2)~__n__~CO~2~H, __n__ = 1–4, were obtained using density functional methods (DFT), both in the gas phase and in the aqueous phase using a polarized continuum model (PCM). Several new conformers were identified, particularly fo