Modeling polysaccharides: Present status and challenges

Pérez, Serge; Kouwijzer, Milou; Mazeau, K.; Engelsen, Søren Balling

doi:10.1016/s0263-7855(97)00011-8

Cited by 66 publications

(47 citation statements)

References 55 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…However, all these products demand for starch with some level of chemical manipulation, because in its natural form starch presents low film processability and poor mechanical properties [2][3][4][5] . Starch is a semi-crystalline biopolymer [5] mainly formed by two components with repeating α-D-glucopyranosyl units, although other components such as proteins and lipids are present in small ammouts.…”

Section: Introductionmentioning

confidence: 99%

“…maize, potato, rice, etc) is about 20-30% [5,6] . The amylopectin main chain is formed by α(1-4)-glycosidic bonds with about 5% of α(1-6)-glycosidic branches [3,5] . This macromolecule has a much more complex structure than the latter, which is accepted to be represented by a cluster model [5] .…”

Section: Introductionmentioning

confidence: 99%

“…This macromolecule has a much more complex structure than the latter, which is accepted to be represented by a cluster model [5] . The amount of amylopectin found in normal starches is around 70-80%, its quantity can influence in the strength of starch films, weakening and diminishing its processability [1,3,[6][7][8] .…”

Section: Introductionmentioning

confidence: 99%

“…The fundamental importance in its composition is the abundance in unsaturated fatty acids, with the predominance of oleic acid, between 50-80% in mass, and also, the presence of tocopherols and carothenoids [11,14,15] . They have proved to efficiently plasticize starch and enable fabrication of films by casting [2,3,7,11] . A step further consisted on the preparation of bionanocomposites of plasticized starch and lamellar oxides, such as montimorillonite clay, for improved thermal and barrier properties [1,2,7,8,10,12] .…”

Section: Introductionmentioning

confidence: 99%

“…A step further consisted on the preparation of bionanocomposites of plasticized starch and lamellar oxides, such as montimorillonite clay, for improved thermal and barrier properties [1,2,7,8,10,12] . Therefore, plasticization is an essential step to allow the use of starch in advanced biodegradable materials [2,3,7,12] .…”

Section: Introductionmentioning

confidence: 99%

See 4 more Smart Citations

Molecular dynamics studies of amylose plasticized with Brazilian Cerrado oils: part I

et al. 2018

View full text Add to dashboard Cite

ObstractBiodegradable polymers have become part of the realm of polymer science with specially when associated to renewable sources. Unraveling the plasticizer effect of natural occurring fatty acids in the Brazilian Cerrado on amylose oligomers was aimed in this work in an aqueous environment. Since the interactions within a material are of extreme importance to its molecular behavior, the main focus was directed to the molecular interactions whether intra or intermolecular type. Molecular Mechanics and Dynamics were carried out to shed light on this issue. The simulation results suggest the fatty acids could perform as efficient plasticizers for more complex polysaccharides such as starch. It also highlights the importance the solvation on the system stabilization, thus contributing to a clearer understanding of the chemical interactions role on plasticization. Our results provide a basis for simulating more complex systems such as a clay-mineral which will culminate in the parameterization for mesoscale studies.

show abstract

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

See 3 more Smart Citations

Molecular dynamics studies of amylose plasticized with Brazilian Cerrado oils: part I

et al. 2018

View full text Add to dashboard Cite

show abstract

A priori crystal structure prediction of native celluloses

Viëtor¹,

Mazeau

Lakin

et al. 2000

Biopolymers

Self Cite

View full text Add to dashboard Cite

The packing of β‐1,4‐glucopyranose chains has been modeled to further elaborate the molecular structures of native cellulose microfibrils. A chain pairing procedure was implemented that evaluates the optimal interchain distance and energy for all possible settings of the two chains. Starting with a rigid model of an isolated chain, its interaction with a second chain was studied at various helix‐axis translations and mutual rotational orientations while keeping the chains at van der Waals separation. For each setting, the sum of the van der Waals and hydrogen‐bonding energy was calculated. No energy minimization was performed during the initial screening, but the energy and interchain distances were mapped to a three‐dimensional grid, with evaluation of parallel settings of the cellulose chains. The emergence of several energy minima suggests that parallel chains of cellulose can be paired in a variety of stable orientations. A further analysis considered all possible parallel arrangements occurring between a cellulose chain pair and a further cellulose chain. Among all the low‐energy three‐chain models, only a few of them yield closely packed three‐dimensional arrangements. From these, unit‐cell dimensions as well as lattice symmetry were derived; interestingly two of them correspond closely to the observed allomorphs of crystalline native cellulose. The most favorable structural models were then optimized using a minicrystal procedure in conjunction with the MM3 force field. The two best crystal lattice predictions were for a triclinic (P1) and a monoclinic (P21) arrangement with unit cell dimensions a = 0.63, b = 0.69, c = 1.036 nm, α = 113.0, β = 121.1, γ = 76.0°, and a = 0.87, b = 0.75, c = 1.036 nm, γ = 94.1°, respectively. They correspond closely to the respective lattice symmetry and unit‐cell dimensions that have been reported for cellulose Iα and cellulose Iβ allomorphs. The suitability of the modeling protocol is endorsed by the agreement between the predicted and experimental unit‐cell dimensions. The results provide pertinent information toward the construction of macromolecular models of microfibrils. © 2000 John Wiley & Sons, Inc. Biopoly 54: 342–354, 2000

show abstract

Crystal Structure of Tricolorin A: Molecular Rationale for the Biological Properties of Resin Glycosides Found in Some Mexican Herbal Remedies

Rencurosi

Mitchell²,

Cioci

et al. 2004

Angewandte Chemie

Self Cite

View full text Add to dashboard Cite

Ein Wasserkanal wurde in der ersten kristallographisch bestimmten Struktur eines natürlichen Harzglycosids nachgewiesen (siehe Bild). Die amphipatischen Charakteristika von Tricolorin A korrelieren mit einer signifikanten Säuger‐ und Pflanzentoxizität. Die Architektur von Tricolorin A im Festkörper lässt vermuten, dass die Cytotoxizität dieser Verbindungsklasse das Ergebnis ihrer Porenbildungsfähigkeit ist.

show abstract

Modeling polysaccharides: Present status and challenges

Cited by 66 publications

References 55 publications

Molecular dynamics studies of amylose plasticized with Brazilian Cerrado oils: part I

Molecular dynamics studies of amylose plasticized with Brazilian Cerrado oils: part I

A priori crystal structure prediction of native celluloses

Crystal Structure of Tricolorin A: Molecular Rationale for the Biological Properties of Resin Glycosides Found in Some Mexican Herbal Remedies

Contact Info

Product

Resources

About