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. Author manuscript; available in PMC: 2012 Jan 27.
Published in final edited form as: J Phys Chem B. 2010 Dec 15;115(3):597–608. doi: 10.1021/jp109475p

Figure 8.

Figure 8

Snapshots from the gas-phase and aqueous-phase simulations of methyl β-maltoside. Dashed lines represent hydrogen bonds. Panel (a) illustrates hydrogen bonding between O5′-HO6 and HO2′-O3 while the compound is in the syn-conformation during gas-phase simulations. Panel (b) illustrates the loss of hydrogen bonding between O5′-HO6 due to the presence of water and the existence of a O2′-HO3 hydrogen bond while the compound is in the syn-conformation during aqueous-phase simulations. Panel (c) illustrates the loss of hydrogen bonding between HO2′-O3 due to the presence of water while the compound is in the anti-ψ conformation during the aqueous-phase simulations.