Role of net charges and charge clustering in a dynamic disordered complex between an IDP and a folded domain.

Simulation input files and trajectories for the paper "Role of net charges and charge clustering in a dynamic disordered complex between an IDP and a folded domain". 

Files here:

cg_prota_multigd.tgz -- coarse-grained simulations of prothymosin alpha with multiple globular domains

gd_prota_cg_umbrella.tgz -- coarse grained umbrella sampling simulations of prothymosin alpha associating with a single globular domain

prota_aa.tgz -- all-atom simulations in explicit water of prothymosin alpha alone, with several force fields

gd_amber03ws.tgz -- all-atom simulations in explicit water of globular domain alone, with amber ff03ws force field

gd_des-amber.tgz-- all-atom simulations in explicit water of globular domain alone, with des-amber force field

prota+gd_des-amber-SF1.0.tgz -- all-atom simulations in explicit water of prothymosin alpha + single globular domain, des-amber-SF1.0 force field

prota+gd_des-amber.tgz-- all-atom simulations in explicit water of prothymosin alpha + single globular domain, des-amber force field

prota+gd_amber_ff99sbws.tgz -- all-atom simulations in explicit water of prothymosin alpha + single globular domain, amber ff99sbws force field

prota+gd_amber_ff99sb-disp.tgz -- all-atom simulations in explicit water of prothymosin alpha + single globular domain, amber ff99sb-disp force field

prota+gd_amber_ff03ws.tgz -- all-atom simulations in explicit water of prothymosin alpha + single globular domain, amber ff03ws force field