Molecular Basis For The Increased Affinity Of An Rna Recognition Motif With Re-Engineered Specificity: A Molecular Dynamics And Enhanced Sampling Simulations Study.

This repository contains the representative structures of the 20 clusters obtained, which constitute the “MD-adapted structure ensemble”: i.e., sets of atomic coordinates that capture the flexibility and the pre-miR20b (ensemble_MD_2n7x.pdb) and Rbfox/pre-miR20b (ensemble_MD_2n82.pdb) conformers suggested by MD simulations while still retaining the highest possible level of agreement with the primary NMR data.