Fig. 6: Topological and Orientational Free Energy Analysis of ABT-333 and ABT-072 Salt and Free Acid Polymorphs. | Communications Chemistry

Fig. 6: Topological and Orientational Free Energy Analysis of ABT-333 and ABT-072 Salt and Free Acid Polymorphs.

From: 3D conformation and crystal interaction insights into drug development challenges for HCV drug analogues via molecular simulations

Fig. 6

a Topological analysis using \(G(r,\theta )\) plots for the ABT-333 and ABT-072 salt and free acid polymorph pairs from a 100 p.s. NPT-MD simulation at 300 K, as described by Piaggi and Song et al.59,60. These plots depict a histogram of relative orientations of the defined vectors between neighboring molecules (y-axis) as a function of center of mass distance (x-axis). The relative orientations were computed using PLUMED with the pair orientation entropy plugin from Piaggi et al.61,62. b Computed rotational barriers for a surface molecule in the (100) surface kink-site, showing relative orientations of the surface molecules. The yellow square represents the dihedral angles representing the relative orientations of the salt. The red square represents those of the free acid.

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