Conformational energies for inulobiose [beta-D-fructofuranosyl-(2----1)-beta-D-fructofuranoside], a model for inulin, were computed with the molecular mechanics program MMP2(85). The torsion angles of the three linkage bonds were driven in 20 degree increments, and the steric energy of all other par
Conformational analysis of divinylketones by molecular mechanics (MMPI)
โ Scribed by Luis Carballeira; Ricardo A. Mosquera; Miguel A. Rios
- Book ID
- 119116644
- Publisher
- Elsevier Science
- Year
- 1986
- Tongue
- English
- Weight
- 344 KB
- Volume
- 136
- Category
- Article
- ISSN
- 0166-1280
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since m2 c~lc"l~tio"r will co"Csi"l"q "on-planar conju9at.d RISSULTS AND DISCUSSION not correctly prodlct 9\*owtri.m or .n.r9i.s for 8truCt"r\*s double bond@, th9 )+o( propram, involrinp a non-planar pi subroutine, I.\* uaed.Il In or&r to 9ai" conCidmco in thio proprama'e ability to modal reall8Clc
Energies for various envelope and twist conformers of a-and p-D-fructofuranose (FF) have been calculated with MMP2 (85). Values of low energy are found near $T conformations, and, secondarily, to ranges near iT shapes. WD-FF has a path through the ' E form for transitions between these forms, as fou