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In the present study, we employ all-atom molecular dynamics simulations to investigate the dynamic behaviors and structural properties of the native and modified cellulose chains in the bulk, aqueous, and organic media. Particular attention has been directed to the role of different hydrophobic and hydrophilic functional groups as linear and branched aliphatic and also cyclic pendent groups on the solubility and packing of the cellulose chain. The various properties related to density profile, mean squared displacement, intramolecular en
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