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 351
OpenJohn D. Chodera;
MD-A0021Z
clone 3NPT
Loading structure.
Analysis
Parameters
- Length
- 680 ns
- Frames
- 6801 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
- 4,666
- Box
- 8.164 x 8.164 x 8.164 nm544.17 nm³
- Composition
- Total system4,666 atoms · 301 residues
- Protein4,599 atoms · 300 residues
- Nucleic acids0 atoms · 0 residues
- Lipids0 atoms · 0 residues
- Carbohydrates67 atoms · 1 residues
- Solvent0 atoms · 0 residues
- Counter-ions
- 0Cations (+)
- 0Anions (-)
- 0Total ions