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

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...

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Hauptverfasser: Rick, S. W., Topol, I. A., Erickson, J. W., Burt, S. K.
Format: Artigo
Sprache:Inglês
Veröffentlicht: Cold Spring Harbor Laboratory Press 1998
Schlagworte:
Research Article
Online Zugang:https://ncbi.nlm.nih.gov/pmc/articles/PMC2144074/
https://ncbi.nlm.nih.gov/pubmed/10082371
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