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Article

Antiviral drug design: computational analyses of the effects of the L100I mutation for HIV-RT on the binding of NNRTIs.

Bioorganic & medicinal chemistry letters - 5 Nov 2001

Wang D P, Rizzo R C, Tirado-Rives J, Jorgensen W L

Abstract excerpt

Monte Carlo/free energy perturbation (MC/FEP) calculations were used to evaluate the binding free energy change for HIV-RT/inhibitor complexes upon L100I mutation. Inhibitor size and flexibility adjacent to hydrogen-bonding sites are evident as important considerations for antiviral drug design.

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PMID: 11597403
DOI: 10.1016/s0960-894x(01)00510-8

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PubMed metadata and Literature Corpus relationships. Corpus snapshot updated 7 Sept 2026. Manifest publication-graph-cohort-2026-09-07.1.

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