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. Author manuscript; available in PMC: 2018 Jan 1.

Published in final edited form as: J Comput Aided Mol Des. 2016 Sep 16;31(1):133–145. doi: 10.1007/s10822-016-9970-8

Fig 5 — The representative binding mode of each guest bound to (A) OAH and (B) OAMe. Silver: carbon; Red: oxygen; Blue: nitrogen; Brown: bromine. Hydrogen atoms were omitted for clarity. All structures were obtained via clustering over 750 ns of MD simulations using TIP3P water model. The host molecules are in a stick-bond representation and the guest molecules are in a space-filling representation.

Fig 5 — The representative binding mode of each guest bound to (A) OAH and (B) OAMe. Silver: carbon; Red: oxygen; Blue: nitrogen; Brown: bromine. Hydrogen atoms were omitted for clarity. All structures were obtained via clustering over 750 ns of MD simulations using TIP3P water model. The host molecules are in a stick-bond representation and the guest molecules are in a space-filling representation.