Mechanism of MEK1 activation by phosphorylation

This dataset includes:1. A model .py file for running our simulations in OpenMM. 2. Centroids from the clustered structural states of H188, R189, D190, and K192 (the critical catalytic residues of MEK1) with ciMIST, for each MEK1 phosphorylation state. The .pdb naming scheme is as follows: MEK1{phosphorylation state: UnPHOS, S218PHOS, S222PHOS, or PHOS}_Residue{residue being clustered}_Size{number of frames in the cluster}_Cluster{cluster number}.pdb For example, MEK1UnPHOS_Residue192_Size10560_Cluster1.pdb