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

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

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

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

dimer.zip: simulation starting from 21 dimer conformations simulation

Simulation setup files are also included in each folder.

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