Table 2.

Simulation parameters for MD simulations of apo and SB203580-bound p38α.

Type	Form	Force field	Box size (Å3)	#Atoms	Duration (μs)
Solution	Apo	AMBER	85.0 × 85.0 × 85.0	60,120	6.5(apo1); 3.2(apo2); 3.2(apo3)
Solution	Bound	AMBER	85.0 × 85.0 × 85.0	60,253	6.4
Solution	Apo	OPLS	85.0 × 85.0 × 85.0	60,120	6.3(apo1); 3.6(apo2); 3.4(apo3)
Solution	Bound	OPLS	85.0 × 85.0 × 85.0	60,253	6.3