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- W2029793548 abstract "The total potential energy including nonbonded, torsional and hydrogen bond contributions has been computed for pustulan, a (1----6) linked beta-D-glucan polysaccharide, as a function of rotational angles phi, psi, and omega. The (phi,psi,omega)-space contains many local minima and at least three distinct deep minima. Two minima at (phi,psi,omega) = (25 degrees, 190 degrees,gg) and (phi,psi,omega) = 65 degrees, 150 degrees,gg) of almost equal energies have helical parameters (n = 5.2, h = 1.0A) and (n = 3.2, h = 1.5A), respectively. A third minimum at (phi,psi,omega) = (40 degrees, 70 degrees gt) leads to an extended zig-zag structure (n = 2.2, h = 2.2A). Energy maps obtained for gentiobiose, the disaccharide of pustulan, also reveal many local minima and the small energy differences among them indicate that gentiobiose is extremely flexible. Gentiodextrins, a family of cyclic molecules of (1----6)-beta-D-glucose residues, were also studied. Conformations free from steric hindrance were found for cyclic molecules with three to six glucose residues." @default.
- W2029793548 created "2016-06-24" @default.
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- W2029793548 date "1983-12-01" @default.
- W2029793548 modified "2023-09-23" @default.
- W2029793548 title "Theoretical Study of the Conformations of Pustulan [(1⇒6)-β-D)-Glucan]" @default.
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- W2029793548 doi "https://doi.org/10.1080/07391102.1983.10507496" @default.
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