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.