Atomistic Fingerprint of Hyaluronan-CD44 Binding: Weak E-field Simulations, Parallel Mode

<p>Simulation files (Gromacs 4.6.7 format) for the "E-field weak, parallel mode" simulations in Ref. [1]. There are 20 replicas marked with "_1" , "_2", etc.</p> <p>Files include:</p> <p>-trajectories (.xtc) that are saved every 100ps <br> -initial structures (.gro), <br> -run input files (.tpr)<br> -checkpoint files (.cpt)<br> -simulation parameter files (.mdp)<br> -system topology file (.top)<br> -topology files included in the system topology file (.itp)</p> <p>[1] Vuorio J. et al., Atomistic Fingerprint of Hyaluronan-CD44 Binding, PLOS Comp. Biol., 2017. (Submitted)</p