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. Author manuscript; available in PMC: 2010 Apr 27.
Published in final edited form as: J Chem Theory Comput. 2009 Apr 27;5(5):1315–1327. doi: 10.1021/ct9000608

Figure 4.

Figure 4

QM and MM potential energy scans for dihedrals C1-C2-C3-C4, C4-C5-C6-O6, O1-C1-C2-O2 in glucitol, C1-C2-C3-C4 dihedral in erythritol, C1-C2-C3-C4 dihedral in inositol, and O1-C1-C2-C3 dihedral in allose. QM results are black. The MM results, calculated using the optimized parameters, are red.