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Article

Molecular mechanisms of resistance: free energy calculations of mutation effects on inhibitor binding to HIV-1 protease.

Protein science : a publication of the Protein Society - 1 Aug 1998

Rick S W, Topol I A, Erickson J W, Burt S K

Abstract excerpt

The changes in the inhibitor binding constants due to the mutation of isoleucine to valine at position 84 of HIV-1 protease are calculated using molecular dynamics simulations. The calculations are done for three potent inhibitors--KNI-272, L-735,524 (indinavir or MK-639), and Ro 31-8959 (saquinavir). The calculations agree with the experimental data both in terms of an overall trend and in the magnitude of the...

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Identifiers

PMID: 10082371
DOI: 10.1002/pro.5560070809
PMCID: PMC2144074

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

Source receipt: pubmed, retrieved 7 Sept 2026.

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