De novo 3D models of SARS-CoV-2 RNA elements and small-molecule-binding RNAs to guide drug discovery

Ramya Rangan; Andrew M. Watkins; Wipapat Kladwang; Rhiju Das

. CC-BY 4.0 International license author/funder. It is made available under a The copyright holder for this preprint (which was not peer-reviewed) is the . https://doi.org/10.1101/2020.04.14.041962 doi: bioRxiv preprint The copyright holder for this preprint (which was not peer-reviewed) is the . https://doi.org/10.1101/2020.04.14.041962 doi: bioRxiv preprint The copyright holder for this preprint (which was not peer-reviewed) is the . https://doi.org/10.1101/2020.04.14.041962 doi: bioRxiv preprint . CC-BY 4.0 International license author/funder. It is made available under a The copyright holder for this preprint (which was not peer-reviewed) is the . https://doi.org/10.1101/2020.04.14.041962 doi: bioRxiv preprint . CC-BY 4.0 International license author/funder. It is made available under a The copyright holder for this preprint (which was not peer-reviewed) is the . https://doi.org/10.1101/2020.04.14.041962 doi: bioRxiv preprint The copyright holder for this preprint (which was not peer-reviewed) is the . https://doi.org/10.1101/2020.04.14.041962 doi: bioRxiv preprint a Mean pairwise all-heavy-atom RMSD between 10 lowest energy models discovered. b Rosetta all-atom energy gap of cluster's lowest energy model compared to lowest energy model discovered in run. REU = Rosetta energy units, calibrated so that 1.0 corresponds approximately to 1 kBT. c Number of models that appear in each cluster. Clustering was carried out on top 400 models ranked by Rosetta all-atom energy, based on a 5.0 Ã… threshold.