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Simulation report and files

General information

Name: Fully-glycosylated full-length S protein model (model 6VSB_1_1_2)

Included proteins: Spike

Uniprot ID: P0DTC2

Species: Severe acute respiratory syndrome coronavirus 2 (2019-nCoV) (SARS-CoV-2)

PDB ID: 6VSB

Submitted by: Lehigh University, Bethlehem (CHARMM-GUI)

Submission date: November 01, 2020

System setup

Ligands: None

Membrane composition:

POP

DPP

PSM

Cholesterol

Solvent type: TIP3P (water was filtered out of the simulation output)

Total number of atoms: 338232

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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Fully-glycosylated full-length S protein model (model 6VSB_1_1_2) ( 6VSB)

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