Molecular dynamics of rubromycin derivatives bound to WT and mutant reverse transcriptase

Data labeled as mutB refer to the E138K/M184I mutant.

Data labeled as mutant refer to the K103N/Y181C mutant.

files containing "_0_" in their names refer to  gamma-rubromycin-bound reverse transcriptase

files containing "_A_" in their names refer to rilpivirine-bound reverse transcriptase

 *.sce file are the initial states of the simulations (including solvent and counter-ions ), saved as YASARA scenes. YASARA may be downloaded from www.yasara.org

Snapshots of the trajectories at 250 ps intervals are present as PDB files. The precise timepoint of each PDB can be known by multiplying the 5-digit number in the filename by 25 ps.

 

 

 

 

 

These data support the manuscript :

 

Bernardo CEP and Silva PJ  (2014) Computational development of rubromycin-based lead compounds  for HIV-1 reverse transcriptase inhibition. PeerJ , 2014, e470 https://peerj.com/articles/470/