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. 2021 Aug 23;155(8):084801. doi: 10.1063/5.0055522

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© 2021 Author(s).

All article content, except where otherwise noted, is licensed under a Creative Commons Attribution (CC BY) license (http://creativecommons.org/licenses/by/4.0/).

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FIG. 32. — Model systems for drug binding: (a) DNA/ellipticine intercalation complex (157 atoms) and (b) the protease inhibitor molecule indinavir, situated in a model of HIV-2 protease (323 atoms). The table shows XSAPT + MBD energy components from Ref. 667.