A quantum Mechanical Investigation of the Conformational Energetics of the Alanine and Glycine Dipeptides in the Gas Phase and in Aqueous Solution
β Scribed by Gould, Ian R.; Cornell, Wendy D.; Hillier, Ian H.
- Book ID
- 125980528
- Publisher
- American Chemical Society
- Year
- 1994
- Tongue
- English
- Weight
- 958 KB
- Volume
- 116
- Category
- Article
- ISSN
- 0002-7863
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π SIMILAR VOLUMES
## Abstract If constraints are imposed on a macromolecule, two inequivalent classical models may be used: the stiff and the rigid one. This work studies the effects of such constraints on the conformational equilibrium distribution (CED) of the model dipeptide HCOβLβAlaβNH~2~__without any simplifyi
## Abstract The conformational behavior of the title compounds has been investigated by HartreeβFock, MP2, and DFT computations on the most significant structures related to variations of the backbone dihedral angles, cis/trans isomerism around the peptide bond, and diastereoisomeric puckering of t
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