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 273

Open

John D. Chodera;

MD-A001ZS

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 4NPT

4,685 atomsFull system

Loading structure.

Length: 460 ns
Frames: 4601 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: 4,685
Box: 8.249 x 8.249 x 8.249 nm561.41 nm³
Composition: Total system4,685 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