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 13432, run 11

Open

John D. Chodera;

MD-A0024D

Created: 13 Jul 2023
License: This trajectory dataset is released under a Creative Commons Attribution 4.0 International Public License (opens in a new tab)

clone 5NPT

4,675 atomsFull system

Loading structure.

Length: 600 ns
Frames: 6001 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: 4,675
Box: 8.227 x 8.227 x 8.227 nm556.84 nm³
Composition: Total system4,675 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