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 292

Open

John D. Chodera;

MD-A00209

Created: 12 Jul 2023
License: This trajectory dataset is released under a Creative Commons Attribution 4.0 International Public License (opens in a new tab)

clone 1NPT

4,686 atomsFull system

Loading structure.

Length: 520 ns
Frames: 5201 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: 4,686
Box: 8.289 x 8.289 x 8.289 nm569.56 nm³
Composition: Total system4,686 atoms · 305 residues
Protein4,646 atoms · 304 residues
Nucleic acids0 atoms · 0 residues
Lipids0 atoms · 0 residues
Carbohydrates0 atoms · 0 residues
Solvent0 atoms · 0 residues
Counter-ions: 0Cations (+)
0Anions (-)
0Total ions