Thumbs Down for HIV: Domain Level Rearrangements Do Occur in the NNRTI-Bound HIV‐1 Reverse Transcriptase

Thumbs Down for HIV: Domain Level Rearrangements Do Occur in the NNRTI-Bound HIV‐1 Reverse Transcriptase

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About the Work

Original article published on JACS.

Researchers at UCL and UPF could confirm that a conformational distribution across open and closed states of HIV-1 RT must exist in the NNRTI-bound enzyme and that allosteric modulation is effected via the alteration of the kinetic landscape of conformational transitions upon drug-binding.

Adapted with permission from “D. W. Wright, S. K. Sadiq, G. De Fabritiis, P. V. Coveney, Thumbs Down for HIV: Domain Level Rearrangements Do Occur in the NNRTI-Bound HIV-1 Reverse Transcriptase, J. Am. Chem. Soc., 2012, 134 (31), 12885–12888”. Copyright 2012 American Chemical Society.

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Simulation Details

  • ACEMD PRO
  • AMBER Force field
  • 500 ns of trajectory data
  • Executed on Metrocubo

 

 

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