1) table_of_simulations.pdf: table of simulations 2) toppar_HIC.str: methylhistidine (HIC) topologies and parameters -prepared based on analogy -to be used with top_all36_prot.rtf and par_all36_prot.prm 3) simulation_archive.tar.gz The Contents: 1_ADP-Actin--CARP, 2_ADP-Actin--CAP1, 3_ATP-Actin--WH2, 4_ADP-Actin All systems presented in the paper; see table_of_simulations.pdf Each directory contains 000README gromacs_topologies gromacs_tpr_files index.ndx processed_trajectories prod.mdp systems_at_t=0 *** The rosetta models for WH2 domain and the proline-rich loop that connects it to the CARP domain can be found in 2_ADP-Actin--CAP1/rosetta_models _Topologies: toppar_c36_jul16: The charmm force field version used to generate topologies before conversion to gromacs; see 000README in the systems directory ***toppar_c36_jul16/toppar_HIC.str: The topology and parameters for methylated histidine used in the simulations. gromacs_topologies: Contains all itp files (converted from psf file using PyTopol's psf2top utility) and parameters. Note that relevant files can also be found in directories corresponding to each system ( 1_ADP-Actin--CARP 2_ADP-Actin--CAP1 3_ATP-Actin--WH2 4_ADP-Actin)

2018