Author: Ramya Rangan; Andrew M. Watkins; Wipapat Kladwang; Rhiju Das
Title: De novo 3D models of SARS-CoV-2 RNA elements and small-molecule-binding RNAs to guide drug discovery Document date: 2020_4_15
ID: 7gm92gau_7
Snippet: We note that these models and their frequency in clusters are not necessarily an accurate representation of the thermodynamic ensemble obtained by the RNA due to biases in Rosetta FARFAR2 sampling and inaccuracies in the Rosetta all-atom free energy function. Nevertheless, the models offer a starting point of physically realistic conformations for virtual ligand screening and more sophisticated approaches to thermodynamic ensemble modeling......
Document: We note that these models and their frequency in clusters are not necessarily an accurate representation of the thermodynamic ensemble obtained by the RNA due to biases in Rosetta FARFAR2 sampling and inaccuracies in the Rosetta all-atom free energy function. Nevertheless, the models offer a starting point of physically realistic conformations for virtual ligand screening and more sophisticated approaches to thermodynamic ensemble modeling.
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