Molecular dynamics of rubromycin derivatives bound to WT and mutant reverse transcriptase
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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 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 suport the manuscript : Silva PJ, Bernardo CEP. (2014) Computational development of rubromycin-based lead compounds for HIV-1 reverse transcriptase inhibition. PeerJ PrePrints 2:e348v1 http://dx.doi.org/10.7287/peerj.preprints.348v1
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2016-01-18
