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 colchicine and isocolchicine by molecular mechanics
โ Scribed by William A Donaldson
- Publisher
- Elsevier Science
- Year
- 1988
- Tongue
- French
- Weight
- 378 KB
- Volume
- 44
- Category
- Article
- ISSN
- 0040-4020
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โฆ Synopsis
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 9ecmetrles and ener9i.r. the rtructura of thm biologically inactive imocolchlcine (11 1.8 first attewted. the x-r.y crystal l tructuro of 2 ir known, 12 l "d ." l dditio"al rlnor co"forrsrtio" of iaocolchlcin. (I.. 211, difforinp by rotation about th.
๐ SIMILAR VOLUMES
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
Models of the trisaccharide, 1-kestose [beta-D-fructofuranosyl-(2----1)-beta-D-fructofuranosyl-(2 in equilibrium with 1)-alpha-D -glucopyranoside], were analyzed with the molecular mechanics computer program MM2(87) to ascertain their inter-ring torsion angles, primary alcohol side-group orientation
A combined experimental ('H NMR) and theoretical (molecular mechanics and PCILO) study of (4S,SS,6R)-4-carboma thoxyethylenyl-N-carbobenzyloxy-5-methyl-6-phenyl oxazolidine has been carried out with the purpose of contributing to a better understanding of the steric and electronic factors responsibl