X-ray Investigation of Carbohydrates.

Mark, H.

doi:10.1021/cr60084a003

Cited by 17 publications

(5 citation statements)

References 24 publications

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“…The single α(1 → 4) glucose strand polymer is called amylose V, which is highly flexible in water. 60 It cocrystallized with different compounds such as alcohols, DMSO and iodine reveals to be a left-handed helix with six to eight residues per turn. 61 The same number of residues per turn was observed for three different CG amylose V systems (10, 18, and 36 monomers long) in water.…”

Section: Force Field Validationmentioning

confidence: 99%

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PITOMBA: Parameter Interface for Oligosaccharide Molecules Based on Atoms

Rusu

Baron

Lins

2014

J. Chem. Theory Comput.

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A novel four-bead coarse-grained (CG) model for carbohydrates denoted PITOMBA was devised using a bottom-up approach based on the atomistic GROMOS 53A6GLYC force field and on experimental thermodynamical data. The model was developed to be used in conjunction with the SPC CG water model (J. Chem. Phys. 2011, 134, 084110) and the GROMOS force field functional form. Explicit electrostatic interactions are considered by assigning point charges to each CG bead. Validation of the model is presented to a variety of structural and thermodynamic properties for mono- and oligosaccharides in solution. In addition, the model development philosophy allows for prompt extensions to include hexopyranose chains with diverse glycosidic linkages and branches.

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Section: Force Field Validationmentioning

confidence: 99%

“…The single α(1 → 4) glucose strand polymer is called amylose V, which is highly flexible in water . It cocrystallized with different compounds such as alcohols, DMSO and iodine reveals to be a left-handed helix with six to eight residues per turn .…”

Section: Force Field Validationmentioning

confidence: 99%

PITOMBA: Parameter Interface for Oligosaccharide Molecules Based on Atoms

Rusu

Baron

Lins

2014

J. Chem. Theory Comput.

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“…The crystalline units of cellulose are represented as repeat periods occurring along continuous chains of glucose residues which are arranged parallel to the b axis of the unit cell with a cellobiose group on each corner and one through the center. The cellulose molecules are held together laterally by secondary valence forces [28]. The anhydro-D-glucose units in the main valence chains are arranged alternately in such a way that a half turn occurs for each unit length.…”

Section: Unit Cell Structurementioning

confidence: 99%

Pilot Plant Production and Properties of Cyanoethylated Cotton'

Compton

Martin

Word

et al. 1955

Textile Research Journal

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TEXTILE fiber engineering has been aided in recent years by the improvement of natural fibers and the development of new textile fibers. Although much credit is due to the plant and animal breeders who have developed new varieties and strains, the present discussion is concerned primarily with the development of new textile fibers. The new textile fibers may be placed in three categories:1. Man-modified natural textile fibers, characterized by the preservation of the intrinsic elements of fiber structure while conferring additional functional properties to the fiber.2. Man-made textile fibers derived from natural textile fibers by chemical reactions which either permanently or temporarily modify the bonding forces between the intrinsic elements of fiber structure so that disruption may be induced, following . which a new arrangement of certain of these structural elements into fibers may be effected.3. Man-made textile fibers derived from synthetic polymeric materials which have certain structural features and functional properties characteristic of man-modified and man-made fiber derived from natural polymeric materials.The discovery of the mercerization process by Mercer [29] in 1844, and the improvements by Lowe [26] in 1889 are illustrative of the early work directed toward the development of new textile fibers falling in the first category. A somewhat different approach to this problem involving the permanent attachment of various chemical groups to the basic unit of fiber structure of the cellulose molecule has been made in recent years. The two chemical processes which are now being explored on a pilot plant scale are cyanoethylation [12] and acetylation ( 18] of the cotton fiber. Since the cyanoethylation of cotton by treatment with acrylonitrile causes the least disruption of the intrinsic fiber structure, this method best illustrates this approach to the general problem of the chemical modification of cotton ( 10] . The first man-made fiber from nitrocellulose by Count Hilaire de Chardonnet [151 in 1884, as well as the fibers produced by the cuprammonium [39], viscose [ 14] , and acetate (31, 38] processes are representative of the textile fibers in the second category. The third category of fibers includes such textile fibers as nylon, introduced to the trade in 1938, and the more recently developed fibers Orlon (Du Pont Fig. 1. Single cotton fiber, 1 ~'Íwin&dquo; staple. Fig. 2. Single cotton fiber showing convolutions.

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“…Later Mark (1940) revised some of the values for cellobiose acetate. Except for the needle-axis spacing, the values reported by Mark are not in agreement with the present single-crystal data.…”

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confidence: 99%

Unit-cell data for maltose hydrate and some acyl saccharide derivatives

French¹

1954

Acta Cryst

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Assumption of eight molecules in this unit cell gives a calculated density of 1.673 g.cm. -3 in agreement with the observed value of 1.654 g.cm. -3.The Patterson projection on (010) shows a large peak at u = 0-223 and w = 0.362 in the quarter-cell 0 ~ u ~ ½ and 0 ~ w _< ~. It is possible that the projection of the two molecules in the asymmetric unit on (010) are mutually parallel, so that this large peak is the sum of interatomic vectors between corresponding atoms. This peak lies on the line from (0, ¼) to (½, ½), which together with the line from (0, 0) to (½, ¼) determine the pseudoorthorhombic cell in this projection. Further analysis of this structure is being undertaken.The orthorhombic form, with some orthorhombic variants, was obtained by dropping an acetone solution of TNT into ether or alcohol held in a dry-ice-acetone bath. From rotation and zero-level Weissenberg photographs about the needle axis of a needle-like lath the unit-cell dimensions a --20.074-0.08, b ----6.094-0-04 and c = 15.034-0.07 A were obtained. Extinction of {h0/} with l odd and {hk0) with h odd indicate that C~SrP21ca or D~-Pmca are probable space groups. Assumption of eight molecules in this unit gives a calculated density of 1.642 g.cm. -3.When TNT crystals are grown, either from solution in -,.~,'ious solvents or by sublimation, at temperatures l .~tween 0 ° C. and 70 ° C., the simple monoclinic form is very rarely found and the simple orthorhombic form never has been found in the course of this study. Instead of the simple monoclinic form, several variants of this form appear. These variant forms appear simultaneously and are recognized by the appearance of additional reflections in the pseudo-orthorhombic reciprocal lattice rows for which l is odd of the first-and higher-layer-line Weissen-* A pseudo-orthorhombic cell with these same b and c values and with a = 39.814-0.05 A and ~ ----90 ° 30'4-5' can be chosen. Ito (1950) chose this cell, but concluded that the space group is C~h-B2/c. However, his crystals did not consist solely of the monoclinic form.berg photographs. The appearance of these added reflections doubles (42.70 A) or quadruples (85.40 ~) the length along the a axis without changing the lengths along the other two axes. In many cases, a streak appears along the pseudo-orthorhombic reciprocal-lattice rows for which 1 is odd, in the first-or higher-layer-line photographs, with or without additional spots, indicating some form of disorder along the a axis. A similar situation occurs in the case of orthorhombic crystals grown at low temperature (--70 ° C.). Here, along with the simple orthorhombic form, crystals have been obtained which show additional reflections on the first-and higher-layer-line photographs which indicate a doubling of the a-axis length (40.14 A). Other crystals show a streak along the reciprocal lattice rows for which 1 is odd, with or without additional reflections, on the first-and higher-layer-line photographs. Some crystals obtained from acetone solution at 0 ° C. have given photographs whi...

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X-ray Investigation of Carbohydrates.

Cited by 17 publications

References 24 publications

PITOMBA: Parameter Interface for Oligosaccharide Molecules Based on Atoms

PITOMBA: Parameter Interface for Oligosaccharide Molecules Based on Atoms

Pilot Plant Production and Properties of Cyanoethylated Cotton'

Unit-cell data for maltose hydrate and some acyl saccharide derivatives

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