All-atom molecular dynamics simulations of SARS-CoV-2 envelope protein E in the monomeric form, C2 popc
OpenAlexander Kuzmin;Philipp Orekhov;Roman Astashkin;Valentin Gordeliy;Ivan Gushchin;
MD-A001SX
replica 3NPT
Trajectory
48,115 atomsFull system
- Length
- 15,003 ns
- Frames
- 5,001 / 3,000 ps
- Temperature
- 310 K
Loading structure.
Analysis
Parameters
- Length
- 15,003 ns
- Frames
- 5,0011 frame every 3,000 ps
- Ensemble
- NPTconstant number of particles, pressure and temperature
- Temperature
- 310 K
- Force field
- CHARMM36mwater model TIP3P
- Atoms
- 48,115
- Box
- 0.000 x 0.000 x 0.000 nm0.00 nm³
- Composition
- Total system48,115 atoms · 425 residues
- Protein1,215 atoms · 75 residues
- Nucleic acids0 atoms · 0 residues
- Lipids46,900 atoms · 350 residues
- Carbohydrates0 atoms · 0 residues
- Solvent0 atoms · 0 residues
- Counter-ions
- 0Cations (+)
- 0Anions (-)
- 0Total ions