Published August 6, 2024
| Version v3
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Open
Revealing the Reovirus T1L-NgR1 binding interface using single-molecule approaches
- 1. Leibniz Institute for Food Systems Biology at the Technical University of Munich, 85354, Freising, Germany
- 2. Chemoinformatics and Protein Modelling, Department of Molecular Life Sciences, School of Life Sciences, Technical University of Munich, 85354 Freising, Germany
Contributors
Data collector:
Data manager:
Project manager:
- 1. Leibniz Institute for Food Systems Biology at the Technical University of Munich, 85354, Freising, Germany
- 2. Chemoinformatics and Protein Modelling, Department of Molecular Life Sciences, School of Life Sciences, Technical University of Munich, 85354 Freising, Germany
- 3. Louvain Institute of Biomolecular Science and Technology, Université catholique de Louvain, Louvain-la-Neuve, Belgium
- 4. WELBIO department, WEL Research Institute, 1300 Wavre, Belgium
Description
Initial topology, parameter and coordinate files of the molecular dynamics (MD) simulation of human and mouse NgR1 in complex with two σ3 subunits. We used AMBER for the equilibration phase and GROMACS (2022.3) for the production as molecular engines (input_gromacs.mdp). For each system we run three independent replicas of 2.5 µs. Water molecules and ion atoms were removed from the original trajectories and topology prior to upload. All replicas were previously aligned to chain A (NgR1):
- system 1: human NgR1 in complex with two σ3 subunits
- system 2: murine NgR1 in complex with two σ3 subunits
Files
Files
(2.6 GB)
| Name | Size | Download all |
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md5:344633bf09e560a45163eab9517f63b4
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1.3 GB | Download |
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md5:6806c2eaba0426d21744620aa0b43376
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2.6 kB | Download |
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md5:3c945bdba247c30c96fa4403373a2f74
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1.3 GB | Download |