Atomistic Fingerprint of Hyaluronan-CD44 Binding: Strong E-field Simulations

Simulation files (Gromacs 4.6.7 format) for the "E-field strong" simulations in Ref. [1]. There are four different systems ("Crystallographic A-form", "Crystallographic B-form", "Parallel", "Upright") with 20 replica simulations in each (marked with "_1" etc.).

Files include:

-trajectories (.xtc) that are saved every 100ps 
-initial structures (.gro), 
-run input files (.tpr)
-checkpoint files (.cpt)
-simulation parameter files (.mdp)
-system topology file (.top)
-topology files included in the system topology file (.itp)

[1] Vuorio J. et al., Atomistic Fingerprint of Hyaluronan-CD44 Binding, PLOS Comp. Biol., 2017. (Submitted)