Published May 30, 2020
| Version v1
Dataset
Open
Molecular Simulation of avb6 Integrin Inhibitors
Authors/Creators
- 1. University of Nottingham
- 2. GlaxoSmithKline
Description
Molecular dynamics trajectories for the simulation of an RGD mimetic, with a variety of aryl substituents, bound to avb6. DCD and PSF files are provided for five replicas of 10 ns simulation for each ligand derivative. Trajectories for simulations of the pro-domain of TGF-B1 in complex with avb6 are also provided.
Notes
E.E.G. and S.A.O. are supported by the Engineering and 841 Physical Sciences Research Council (EPSRC) under Glax- 842 oSmithKline CASE award schemes [EP/R512059/1 and EP/ 843 P510592/1, respectively]. We acknowledge the use of Athena 844 at HPC Midlands+, which was funded by the EPSRC on Grant 845 EP/P020232/1, in this research, as part of the HPC Midlands+ 846 consortium, and we thank EPSRC for funding via Prosperity 847 Partnership EP/S035990/1. We are grateful for access to the 848 University of Nottingham High Performance Computer.
Files
r_cf3.zip
Files
(6.2 GB)
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