Coordinate files from LipIDens: Simulation assisted interpretation of lipid densities in cryo-EM structures of membrane proteins.
Authors/Creators
-
Ansell, T. Bertie
(Researcher)1
- Song, Wanling (Researcher)2
- Coupland, Claire E. (Researcher)3
- Carrique, Loic (Researcher)4
- Corey, Robin A. (Researcher)5
- Duncan, Anna L. (Researcher)6
- Cassidy, C. Keith (Researcher)7
- Geurts, Maxwell M. G. (Researcher)1
- Rasmussen, Tim (Project member)8
- Ward, Andrew B. (Project member)9
- et al. Show all 13 authors
-
Ansell, T. Bertie
(Researcher)1
- Song, Wanling (Researcher)2
- Coupland, Claire E. (Researcher)3
- Carrique, Loic (Researcher)4
- Corey, Robin A. (Researcher)5
- Duncan, Anna L. (Researcher)6
- Cassidy, C. Keith (Researcher)7
- Geurts, Maxwell M. G. (Researcher)1
- Rasmussen, Tim (Project member)8
- Ward, Andrew B. (Project member)9
- Siebold, Christian (Supervisor)4
- Stansfeld, Phillip J. (Project member)10
- Sansom, Mark S. P. (Supervisor)1
- 1. Department of Biochemistry, University of Oxford, South Parks Road, Oxford, OX1 3QU, UK
- 2. MSD R&D Innovation Centre, 120 Moorgate, London, EC2M 6UR, UK
- 3. Molecular Medicine Program, The Hospital for Sick Children, Toronto, M5G 0A4, Canada
- 4. Division of Structural Biology, Wellcome Centre for Human Genetics, University of Oxford, Roosevelt Drive, Oxford, OX3 7BN, UK
- 5. School of Physiology, Pharmacology and Neuroscience, University of Bristol, Bristol, BS8 1TD, UK
- 6. Department of Chemistry, Aarhus University, Lagelsandsgade 140, 8000 Aarhus C, Denmark
- 7. Department of Physics and Astronomy, University of Missouri-Columbia, Columbia, MO 65211, USA
- 8. Biocenter and Rudolf-Virchow-Zentrum, Universität Würzburg, Haus D15, Josef-Schneider-Str. 2, 97080 Würzburg, Germany
- 9. Department of Integrative Structural and Computational Biology, The Scripps Research Institute, La Jolla, CA 92037, USA
- 10. School of Life Sciences & Department of Chemistry, University of Warwick, Coventry, CV4 7AL, UK
Description
Coordinate files from the first and last frame of coarse-grained (CG) and atomistic (AT) molecular dynamics (MD) simulations used throughout the LipIDens pipeline.
CG simulations were run for HHAT, OTOP1, ELIC, MscS, TRPV6, ChRmine, Ste2, Connexin-50, NPC1 and the PAT complex. All CG simulations were run for 10 x 15 μs with the exception of NPC1 which was simulated for 10 x 30 μs.
AT simulations were run for HHAT (5 x 200 ns) and ELIC (3 x 200 ns) in apo configurations.
File description:
Directories for each protein are listed with the suffix CG or AT used to indicate the simulation resolution.
md_fit_firstframe_X.gro - GROMACS structure file for the first frame of replicate X.
md_fit_lastframe_X.gro - GROMACS structure file for the last frame of replicate X.
Files
zenodo_LipIDens.zip
Files
(46.3 MB)
| Name | Size | Download all |
|---|---|---|
|
md5:ea7c3523ea770e34312546e1d050be4b
|
46.3 MB | Preview Download |