Fig. 2: Distinct conformations of Octacid4. | Communications Chemistry

Fig. 2: Distinct conformations of Octacid4.

From: How the water-soluble hemicarcerand incarcerates guests at room temperature decoded with modular simulations

Fig. 2

Distances shown by thin dashed lines to indicate the open or closed equatorial portal are in Angstroms. Oxygen atoms are in red. Carbon atoms are in lime, green cyan, limon, cyan, marine, or yellow orange. Hydrogen atoms, counter ions and water molecules are not displayed for clarity. a Energy-minimization–derived Octacid4 in vacuo with all equatorial portals closed. b Energy-minimization–derived Octacid4 in vacuo with all equatorial portals open. c The most populated Octacid4 conformation with all equatorial portals closed in the aqueous MD simulations. d The second most populated Octacid4 conformation with one equatorial portal open in the aqueous MD simulations. e An Octacid4 conformation with one equatorial portal open in the aqueous MD simulations. f Another Octacid4 conformation with equatorial portals open in the aqueous MD simulations.

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