Published June 2025
| Version v1
Dataset
Open
Beta2 adrenergic receptor bound to Cmp-15 40 ns
Description
Classical MD simulations of the Beta2 adrenergic receptor bound to Cmp-15 in the water-POPC bilayer. 0.15M of Na+ and Cl-. Three replicates are provided.
Trajectory originally donated to SlimMD
Files
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Files
(772.4 MB)
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md5:7b70fe3077de3b7af7abf28abfd65a1a
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248.4 MB | Download |
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md5:73fe9dc9ed06a7ae205a150a5fe2def3
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248.4 MB | Download |
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md5:45b43f36294b185d85677528a1d46123
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248.4 MB | Download |
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md5:28f653160ec432068a464aedae9b4990
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1.4 MB | Preview Download |
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md5:1617eb14e5a19584aa1e4370be2da772
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17.8 MB | Download |
Additional details
Identifiers
Domain Specific Metadata
| Property | Value |
|---|---|
| Software | NAMD |
| Software Version | Git-2017-12-19 |
| Molecular Model | atomistic |
| Simulation Method | classical |
| Timestep | 2 femtosecond |
| Framestep | 0.2 nanoseconds |
| Length | 0.04 microseconds |
| Temperature | 310 K |
| Pressure | 1.01325 bar |
| Ensemble | NPT |
| Box Type | cubic |
| Trajectories | Cartesian coordinates |
| Force Fields | CHARMM36, CgenFF v1.0.0 |
| Experimental Structures | https://www.rcsb.org/structure/5X7D |
| Membrane | Yes |
| Sequences | VWVVGMGIVMSLIVLAIVFGNVLVITAIAKFERLQTVTNYFITSLACADLVMGLAVVPFGAAHILMKMWTFGNFWCEFWTSIDVLCVTASIETLCVIAVDRYFAITSPFKYQSLLTKNKARVIILMVWIVSGLTSFLPIQMHWYRATHQEAINCYANETCCDFFTNQAYAIASSIVSFYVPLVIMVFVYSRVFQEAKRQLQKIDRRSSKFCLKEHKALKTLGIIMGTFTLCWLPFFIVNIVHVIQDNLIRKEVYILLNWIGYVNSGFNPLIYCRSPDFRIAFQELLCL |
| Box Dimensions | 75.0 x 80.3 x 167.7 Angstrom, alpha: 90.0, beta: 90.0, gamma: 90.0 degrees |
| Long Range Cutoff | 12 Angstrom |
| Thermostat | langevin |
| Barostat | langevin |
| Atom Count | 103473 |