Fig. 3: Computational Crystal Structure and Conformational Potential Energy Landscape. | Communications Chemistry

Fig. 3: Computational Crystal Structure and Conformational Potential Energy Landscape.

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

Fig. 3

a, b The computed CSP_0 landscape for ABT-072 (left) and ABT-333 (right), respectively, with the experimentally characterized polymorphs highlighted in the CSP_0 landscape, and the key stabilizing interactions of the predicted global minimum anhydrous crystal structures. c, d Torsional potential energy landscape of ABT-072 (left) and ABT-333 (right) highlighting key torsion angles. The yellow histogram plots indicate the frequency of crystal structures, among the top ten most energetically stable ones, that exhibit a particular torsion angle.

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