Analysis of Twisting of Cellulose Nanofibrils in Atomistic Molecular Dynamics Simulations.
Summary of "Analysis of Twisting of Cellulose Nanofibrils in Atomistic Molecular Dynamics Simulations."
We use atomistic molecular dynamics simulations to study the crystal structure of cellulose nanofibrils, whose sizes are comparable with the crystalline parts in commercial nanocellulose. The simulations show twisting, whose rate of relaxation is strongly temperature dependent. Meanwhile, no significant bending or stretching of nanocellulose is discovered. Considerations of atomic-scale interaction patterns bring about that the twisting arises from hydrogen bonding within and between the chains in a fibril.
Affiliation
Department of Physics, Tampere University of Technology , P.O. Box 692, FI-33101 Tampere, Finland.
Journal Details
This article was published in the following journal.
Name: The journal of physical chemistry. B
ISSN: 1520-5207
Pages: 3747-3755
Links
- PubMed Source: http://www.ncbi.nlm.nih.gov/pubmed/21425811
- DOI: http://dx.doi.org/10.1021/jp111459b
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The molecular designing of drugs for specific purposes (such as DNA-binding, enzyme inhibition, anti-cancer efficacy, etc.) based on knowledge of molecular properties such as activity of functional groups, molecular geometry, and electronic structure, and also on information cataloged on analogous molecules. Drug design is generally computer-assisted molecular modeling and does not include pharmacokinetics, dosage analysis, or drug administration analysis.
Molecular Diagnostic Techniques
MOLECULAR BIOLOGY techniques used in the diagnosis of disease. Included are such techniques as IN SITU HYBRIDIZATION of chromosomes for CYTOGENETIC ANALYSIS; OLIGONUCLEOTIDE ARRAY SEQUENCE ANALYSIS of gene expression patterns in disease states; identification of pathogenic organisms by analysis of species specific DNA sequences; and detection of mutations with POLYMERASE CHAIN REACTION.
Chromatography, Deae-cellulose
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