Atomistic Fingerprint of Hyaluronan-CD44 Binding: Umbrella Sampling Data, Parallel Mode

Simulation files (Gromacs 4.6.7 format) for the "Free Energy" simulations of parallel mode in Ref. [1]. Files include: -trajectories (.xtc) that are saved every 100ps -initial structures (.gro), -run input files (.tpr) -simulation parameter files (.mdp) -system topology file (.top) -topology files included in the system topology file (.itp) 'pullx' ('and pullx2' files, which contain data from the last 80ns) are used to constuct the free energy profile. Command for building the free energy profile is included in 'wham.sh' [1] Vuorio J. et al., Atomistic Fingerprint of Hyaluronan-CD44 Binding, PLOS Comp. Biol., 2017. (Submitted)