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. Author manuscript; available in PMC: 2015 May 7.
Published in final edited form as: J Comput Chem. 2008 Mar;29(4):622–655. doi: 10.1002/jcc.20820

Figure 9.

Figure 9

Rotational energy curves about the N—CG bond in N-(tetrahydro-2H-pyran-3-yl) acetamide (A), B3LYP/6-31++G(2d,2p) (▲), GLYCAM06 (●), H1—CG—N—H (V1 = 0.0 kcal/mol) and H1—CG—N—C (V1 = −0.17 kcal/mol), in vacuum. PMF-WHAM analysis for the CG—CG—N—C sequence in N-(tetrahydro-2H-py-ran-3-yl) acetamide, H1—CG—N—H (V1 = 1.0 kcal/mol) and H1—CG—N—C (V1 = −1.0 kcal/mol) (O) and H1—CG—N—H (V1 = 0.0 kcal/mol) and H1—CG—N—C (V1 = −0.17 kcal/mol) (●), (B), in explicit solvent. Rotational energy curves about the OS—CG bond in tetrahydro-2H-pyran-3-yl acetate, B3LYP/6-31++G(2d,2p) (▲), GLYCAM06 (●), (C).