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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 13437, run 80
Experiments
clone 4
Overview
MD-A002SQ
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 13437, run 80
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Overview
Trajectory viewer
Analyses
Force Field & Water Model
Force field
Amber ff14SB
OpenFF 1.3.0
Water model
TIP3P
Simulation Parameters
Frames
540
Frequency
1,000 ps
Simulation length
540 ns
Timestep
N/A
Temperature
300 K
Ensemble
NPT
Simulation Box
Box type
N/A
X
9.405 nm
Y
9.405 nm
Z
9.405 nm
Box volume
831.89 nm³
System Composition
Total system
9,326
atoms
609
residues
Protein
9,292
atoms
608
residues
Nucleic acids
0
atoms
0
residues
Lipids
0
atoms
0
residues
Carbohydrates
0
atoms
0
residues
Solvent
0
atoms
0
residues
Counter-Ions
Cations (+)
0
Anions (-)
0
Total ions
0