Table 1 Summary of parameters used for enhanced-sampling molecular dynamics simulations of Abl1 inactivation

From: High-throughput prediction of protein conformational distributions with subsampled AlphaFold2

Box dimensions

(112.4, 124.3, 118.0)

Total number of atoms

77251

Number of water molecules

724982

Salt concentration

0.125M

Thermostat

Noose-Hoover54

Barostat

Monte Carlo barostat44

Nonbonded cutoff

10.0 A

Temperature

300 K

Pressure

1 ATM

Prod. Integration Timestep

2 fs

t (W.E. iteration length)

100 ps

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