Folding@home molecular dynamics simulations of Diamond Light Source / XChem X-ray structures of small molecule inhibitors of the SARS-CoV-2 main protease from the COVID Moonshot; project 13433, run 6
OpenJohn D. Chodera;
MD-A0022Z
clone 4NPT
Loading structure.
Analysis
Parameters
- Length
- 360 ns
- Frames
- 3601 frame every 1,000 ps
- Ensemble
- NPTconstant number of particles, pressure and temperature
- Temperature
- 300 K
- Force field
- Amber ff14SB, OpenFF 1.3.0water model TIP3P
- Atoms
- 4,681
- Box
- 8.305 x 8.305 x 8.305 nm572.83 nm³
- Composition
- Total system4,681 atoms · 305 residues
- Protein4,647 atoms · 304 residues
- Nucleic acids0 atoms · 0 residues
- Lipids0 atoms · 0 residues
- Carbohydrates34 atoms · 1 residues
- Solvent0 atoms · 0 residues
- Counter-ions
- 0Cations (+)
- 0Anions (-)
- 0Total ions