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General information
Name: Fully-glycosylated full-length S protein model (model 6VXX_1_1_1)
Included proteins: Spike
Uniprot ID: P0DTC2
Species: Severe acute respiratory syndrome coronavirus 2 (2019-nCoV) (SARS-CoV-2)
PDB ID: 6VXX
Submitted by: Lehigh University, Bethlehem (CHARMM-GUI)
Submission date: November 01, 2020
System setup
Ligands: None
Membrane composition:
Cholesterol
PSM
POP
DPP
Solvent type: TIP3P (water was filtered out of the simulation output)
Total number of atoms: 332712
Simulation details
Software and version: GROMACS 2019.2
Forcefield and version: CHARMM36m N/D
Time step : 4.0 fs
Delta : 2.0 ns
Replicates: 1
Accumulated simulation time: 1.2840 µs
References
Woo, H.; Park, S.-J.; Choi, Y.K.; Park, T.; Tanveer, M.; Cao, Y.; Kern, N.R.; Lee, J.; Yeom, M.S.; Croll, T.I.; et al. Developing a Fully Glycosylated Full-Length SARS-CoV-2 Spike Protein Model in a Viral Membrane. J. Phys. Chem. B 2020, 124, 7128–7137. DOI: 10.1021/ACS.JPCB.0C04553
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