An evaluation of the structures of cellulose generated by the CHARMM force field: comparisons to in planta cellulose - Oehme, Daniel P.; Yang, Hui; Kubicki, James D. (Cellulose (London), 2018)
Keywords: biofuels (including algae and biomass), bio-inspired, membrane, carbon sequestration, materials and chemistry by design, synthesis (self-assembly); Bioorganic Chemistry; Cellulose; cellulose microfibrils; Ceramics; Chemical equilibrium; Chemistry; Chemistry and Materials Science; Composites; Crystal structure; Glass; hydrogen bonding; Molecular chains; Molecular dynamics; Natural Materials; NMR; Nuclear magnetic resonance; nuclear magnetic resonance spectroscopy; Occupancy; Organic Chemistry; Original Paper; Physical Chemistry; Polymer Sciences; polymerization; protocols; Quantum mechanics; Questions; Replicating; Sampling; Simulation; simulation models; stable isotopes; Sustainable Development; Unit cell; Molecular dynamics; NMR; Quantum mechanics; Cellulose; Microfibril; Exocyclic group