Published June 26, 2018 | Version v1
Dataset Open

Molecular basis for the increased affinity of an RNA recognition motif with re-engineered specificity: A molecular dynamics and enhanced sampling simulations study.

Authors/Creators

  • 1. Computational Biomedicine, Institute for Advanced Simulation IAS-5 and Institute of Neuroscience and Medicine INM-9, Forschungszentrum Jülich, 52425 Jülich, German
  • 2. Institute of Biophysics of the Czech Academy of Sciences, Kralovopolska 135, 612 65 Brno, Czech Republic
  • 3. Department of Chemistry, University of Washington, Seattle, Washington, USA

Description

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.

Files

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md5:926e230b2da82446170e64a27ab07997
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md5:a2ca1898456d0f2dfde76d71d93b8dd3
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