Published June 2025
| Version v1
Dataset
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M2 muscarinic receptor bound to Iperoxo agonist and LY2119620 allosteric modulator 40 ns
Description
Classical MD simulations. M2 muscarinic receptor bound to Iperoxo agonist and LY2119620 allosteric modulator in the water-POPC bilayer. 0.15 M of Na+ and Cl-
Trajectory originally donated to SlimMD
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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/4MQT |
| Membrane | Yes |
| Ligands | https://pubchem.ncbi.nlm.nih.gov/compound/10104167, https://pubchem.ncbi.nlm.nih.gov/compound/ly2119620 |
| Sequences | KTFEVVFIVLVAGSLSLVTIIGNILVMVSIKVNRHLQTVNNYFLFSLACADLIIGVFSMNLYTLYTVIGYWPLGPVVCDLWLALDYVVSNASVMNLLIISFDRYFCVTKPLTYPVKRTTKMAGMMIAAAWVLSFILWAPAILFWQFIVGVRTVEDGECYIQFFSNAAVTFGTAIAAFYLPVIIMTVLYWHISRASKSRIKPPPSREKKVTRTILAILLAFIITWAPYNVMVLINTFCAPCIPNTVWTIGYWLCYINSTINPACYALCNATFKKTFKHLLMC |
| Box Dimensions | 72.1 x 83.7 x 155.8 Angstrom, alpha: 90.0, beta: 90.0, gamma: 90.0 degrees |
| Long Range Cutoff | 12 Angstrom |
| Thermostat | langevin |
| Barostat | langevin |
| Atom Count | 96273 |