Published June 2025
| Version v1
Dataset
Open
Beta2 receptor in the empty form 40 ns
Description
Classical MD simulations of the Beta2 adrenergic receptor in the empty form in the water-POPC bilayer. 0.15 M of Na+ and Cl-. Three replicates.
Trajectory originally donated to SlimMD
Files
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Files
(768.4 MB)
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md5:68d9f0995eb25788b9ef573a7e136bb0
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248.2 MB | Download |
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14.0 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 femtoseconds |
| 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/2RH1 |
| Membrane | Yes |
| Sequences | VWVVGMGIVMSLIVLAIVFGNVLVITAIAKFERLQTVTNYFITSLACADLVMGLAVVPFGAAHILMKMWTFGNFWCEFWTSIDVLCVTASIETLCVIAVDRYFAITSPFKYQSLLTKNKARVIILMVWIVSGLTSFLPIQMHWYRATHQEAINCYANETCCDFFTNQAYAIASSIVSFYVPLVIMVFVYSRVFQEAKRQLQKIDRRSSKFCLKEHKALKTLGIIMGTFTLCWLPFFIVNIVHVIQDNLIRKEVYILLNWIGYVNSGFNPLIYCRSPDFRIAFQELLCL |
| Box Dimensions | 80.7 x 75.6 x 162.0 Angstrom, alpha: 90.0, beta: 90.0, gamma: 90.0 degrees |
| Long Range Cutoff | 12 Angstrom |
| Thermostat | langevin |
| Barostat | langevin |
| Atom Count | 103418 |