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À propos de : Structural and Energetic Analyses of the Effects of the K103N Mutation ofHIV-1 Reverse Transcriptase on Efavirenz Analogues        

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  • Structural and Energetic Analyses of the Effects of the K103N Mutation ofHIV-1 Reverse Transcriptase on Efavirenz Analogues
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  • The effect of the K103N mutation of HIV-1 reverse transcriptase (RT) on the activity of efavirenzanalogues was studied via Monte Carlo/free energy perturbation calculations. The relative foldresistance energies indicate that efavirenz binds to K103N RT in a manner similar to the wild-type enzyme. The improved performance of the quinazolinones against the mutant enzyme isattributed to formation of a more optimal hydrogen-bonding network with bridging watermolecules between the ligands and Glu138.
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