Comparison of the interface between water and four surfaces of native crystalline cellulose by molecular dynamics simulations

Andreas Heiner (Corresponding Author), Lauri Kuutti, Olle Teleman

Research output: Contribution to journalArticleScientificpeer-review

80 Citations (Scopus)

Abstract

Molecular Dynamic (MD) simulations were performed for the four surfaces of native crystalline cellulose. In all cases, only the topmost surface layer of the crystalline cellulose is structurally affected by the water outside the surface.
Except for the glucose orientation repeat symmetry, the monoclinic 110 surface and the triclinic 010 surfaces are very similar. Likewise, the monoclinic 1-10 surface is very similar to the triclinic 100 surface. The two latter surfaces are denser and were found to be more hydrophilic than the two former.
All surface layer molecules are equivalent in the monoclinic 110 and triclinic 010 surfaces, i.e., the odd/even duplicity breaks down for the monoclinic 110 surface. On the other hand, alternate molecules have different geometric and energetic properties in the monoclinic 1-10 and triclinic 100 surfaces, such that solvation of the triclinic 100 surface induces a translational asymmetry reminiscent of the monoclinic form.
The results are discussed with respect to electron microscopy, scanning force microscopy, solid state NMR and protein binding data.
Original languageEnglish
Pages (from-to)205-220
JournalCarbohydrate Research
Volume306
Issue number1-2
DOIs
Publication statusPublished - 1998
MoE publication typeA1 Journal article-refereed

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Molecular Dynamics Simulation
Cellulose
Molecular dynamics
Crystalline materials
Water
Atomic Force Microscopy
Computer simulation
Protein Binding
Electron Microscopy
Glucose
Molecules
Solvation
Atomic force microscopy
Nuclear magnetic resonance

Cite this

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title = "Comparison of the interface between water and four surfaces of native crystalline cellulose by molecular dynamics simulations",
abstract = "Molecular Dynamic (MD) simulations were performed for the four surfaces of native crystalline cellulose. In all cases, only the topmost surface layer of the crystalline cellulose is structurally affected by the water outside the surface. Except for the glucose orientation repeat symmetry, the monoclinic 110 surface and the triclinic 010 surfaces are very similar. Likewise, the monoclinic 1-10 surface is very similar to the triclinic 100 surface. The two latter surfaces are denser and were found to be more hydrophilic than the two former. All surface layer molecules are equivalent in the monoclinic 110 and triclinic 010 surfaces, i.e., the odd/even duplicity breaks down for the monoclinic 110 surface. On the other hand, alternate molecules have different geometric and energetic properties in the monoclinic 1-10 and triclinic 100 surfaces, such that solvation of the triclinic 100 surface induces a translational asymmetry reminiscent of the monoclinic form. The results are discussed with respect to electron microscopy, scanning force microscopy, solid state NMR and protein binding data.",
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Comparison of the interface between water and four surfaces of native crystalline cellulose by molecular dynamics simulations. / Heiner, Andreas (Corresponding Author); Kuutti, Lauri; Teleman, Olle.

In: Carbohydrate Research, Vol. 306, No. 1-2, 1998, p. 205-220.

Research output: Contribution to journalArticleScientificpeer-review

TY - JOUR

T1 - Comparison of the interface between water and four surfaces of native crystalline cellulose by molecular dynamics simulations

AU - Heiner, Andreas

AU - Kuutti, Lauri

AU - Teleman, Olle

PY - 1998

Y1 - 1998

N2 - Molecular Dynamic (MD) simulations were performed for the four surfaces of native crystalline cellulose. In all cases, only the topmost surface layer of the crystalline cellulose is structurally affected by the water outside the surface. Except for the glucose orientation repeat symmetry, the monoclinic 110 surface and the triclinic 010 surfaces are very similar. Likewise, the monoclinic 1-10 surface is very similar to the triclinic 100 surface. The two latter surfaces are denser and were found to be more hydrophilic than the two former. All surface layer molecules are equivalent in the monoclinic 110 and triclinic 010 surfaces, i.e., the odd/even duplicity breaks down for the monoclinic 110 surface. On the other hand, alternate molecules have different geometric and energetic properties in the monoclinic 1-10 and triclinic 100 surfaces, such that solvation of the triclinic 100 surface induces a translational asymmetry reminiscent of the monoclinic form. The results are discussed with respect to electron microscopy, scanning force microscopy, solid state NMR and protein binding data.

AB - Molecular Dynamic (MD) simulations were performed for the four surfaces of native crystalline cellulose. In all cases, only the topmost surface layer of the crystalline cellulose is structurally affected by the water outside the surface. Except for the glucose orientation repeat symmetry, the monoclinic 110 surface and the triclinic 010 surfaces are very similar. Likewise, the monoclinic 1-10 surface is very similar to the triclinic 100 surface. The two latter surfaces are denser and were found to be more hydrophilic than the two former. All surface layer molecules are equivalent in the monoclinic 110 and triclinic 010 surfaces, i.e., the odd/even duplicity breaks down for the monoclinic 110 surface. On the other hand, alternate molecules have different geometric and energetic properties in the monoclinic 1-10 and triclinic 100 surfaces, such that solvation of the triclinic 100 surface induces a translational asymmetry reminiscent of the monoclinic form. The results are discussed with respect to electron microscopy, scanning force microscopy, solid state NMR and protein binding data.

U2 - 10.1016/S0008-6215(97)10053-2

DO - 10.1016/S0008-6215(97)10053-2

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SP - 205

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JO - Carbohydrate Research

JF - Carbohydrate Research

SN - 0008-6215

IS - 1-2

ER -