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. Author manuscript; available in PMC: 2013 Jun 7.
Published in final edited form as: J Phys Chem B. 2012 May 23;116(22):6380–6386. doi: 10.1021/jp303183y

Figure 3.

Figure 3

Sinusoidal projection of computed puckering in 1 (top) and 2 (bottom).

Figure 3 footnote: Data are from 10 μs simulations using GLYCAM11 and the TIP3P solvent model. All sampled puckers are shown. Predicted 3D-intermediates linking chair and equatorial puckers in the α-anomer (1HO and 4H3) which were precluded in the β-anomer simulation, are indicated in grey (top). Models of these puckers (α- and β-anomers) are shown at their respective positions in puckering space on the β-anomer plot (bottom), in which equatorial skew-boat (S) puckers are labelled above/below their respective positions (grey). By inspection of these overlaid 3D-structures, it is apparent that no intermolecular steric hindrance results from anomerisation. Analogous plots for TIP4P and TIP4P-EW water models are reported in the Supporting Information.