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Supplemental Information

Optimized geometries of all moleucles used in the docking stage of the work

DOI: 10.7287/peerj.preprints.348v1/supp-1

AutoDock 4.2.3 docking energies of all tested gamma-rubromycin derivatives

DOI: 10.7287/peerj.preprints.348v1/supp-2

Stable H-bonds between ligands and WT and mutated reverse transcriptase

DOI: 10.7287/peerj.preprints.348v1/supp-3

Energetic contributions to binding, for all mutants and ligands

DOI: 10.7287/peerj.preprints.348v1/supp-4

Correlations in the distances between K219, D67, L289 and N137 throughout the2nd half of the simulations of wild-type and mutant RT bound to ligand 46

DOI: 10.7287/peerj.preprints.348v1/supp-5

Correlations in the distances between K219, D67, L289 and N137 throughout the2nd half of the simulations of wild-type and mutant RT bound to ligand 36

DOI: 10.7287/peerj.preprints.348v1/supp-6

Correlations in the distances between K219, D67, L289 and N137 throughout the2nd half of the simulations of wild-type and mutant RT bound to ligand 37

DOI: 10.7287/peerj.preprints.348v1/supp-7

Correlations in the distances between K219, D67, L289 and N137 throughout the2nd half of the simulations of wild-type and mutant RT bound to ligand 38

DOI: 10.7287/peerj.preprints.348v1/supp-8

Correlations in the distances between K219, D67, L289 and N137 throughout the2nd half of the simulations of wild-type and mutant RT bound to ligand 13

DOI: 10.7287/peerj.preprints.348v1/supp-9

Correlations in the distances between K219, D67, L289 and N137 throughout the2nd half of the simulations of wild-type and mutant RT bound to ligand 45

DOI: 10.7287/peerj.preprints.348v1/supp-10

Correlations in the distances between K219, D67, L289 and N137 throughout the2nd half of the simulations of wild-type and mutant RT bound to ligand 27

DOI: 10.7287/peerj.preprints.348v1/supp-11

Correlations in the distances between K219, D67, L289 and N137 throughout the2nd half of the simulations of wild-type and mutant RT bound to gamma-rubromycin

DOI: 10.7287/peerj.preprints.348v1/supp-12

Correlations in the distances between K219, D67, L289 and N137 throughout the2nd half of the simulations of wild-type and mutant RT bound to rilpivirine

DOI: 10.7287/peerj.preprints.348v1/supp-13

Additional Information

Competing Interests

The authors state no competing interests.

Author Contributions

Pedro J Silva conceived and designed the experiments, analyzed the data, contributed reagents/materials/analysis tools, wrote the paper, prepared figures and/or tables, reviewed drafts of the paper.

Carlos E. P. Bernardo performed the experiments, analyzed the data, prepared figures and/or tables, reviewed drafts of the paper.

Data Deposition

The following information was supplied regarding the deposition of related data:

Complete analysis files will be deposited in Figshare.

Funding

Research at REQUIMTE is supported by Fundação para a Ciência e a Tecnologia through grant no. PEst-C/EQB/LA0006/2011. This work has been financed by FEDER through Programa Operacional Factores de Competitividade – COMPETE and by Portuguese Funds through FCT – Fundação para a Ciência e a Tecnologia under project PTDC/QUI-QUI/111288/2009. The funders had no role in study design, data collection and analysis, decision to publish, or preparation of the manuscript.


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