Molecular dynamics simulation data of regulatory ACT domain monomer of human phenylalanine hydroxylase (PAH)

Raw data of molecular dynamics simulations of regulatory ACT domain monomer.

binding.zip: simulation starting from 21 monomer conformations with 19 Phe ligand 

bound.zip: simulation starting from monomer with bound Phe ligand

monomer_only.zip: simulation starting from 21 monomer conformations simulation

Simulation setup files are also included in each folder. Adaptive sampling data are also included in monomer and binding simulations.

Details can be found in this paper:

Yunhui Ge, Elias Borne, Shannon Stewart, Michael R. Hansen, Emilia C. Arturo, Eileen K. Jaffe and Vincent A. Voelz. Simulation of the regulatory ACT domain of human PAH unveil the mechanism of phenylalanine binding. J. Biol. Chem., 2018, 293(51), pp 19532-19543