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Overlay of 400 simulation snapshots, spaced 2.5 ns apart, showing the position of a carboxylate oxygen atom (red spheres) and an ammonium nitrogen atom (blue spheres) relative to the αCD host when bound in the primary orientation (left side) and secondary orientation (right side). Snapshots were taken from trajectories of the a-ham and a-hep host–guest pairs in the Q4RG-TIP3P simulation set.
