Reinforcing Tunnel Network Exploration in Proteins using Gaussian Accelerated Molecular Dynamics (parameters, trajectories)

00_LinB-Wt.tar.gz - LinB-Wt simulation files: 1.cMD(Classical MD simulation): 1. Stripped parameter file *.parm7. 2. Simulation file after removing ions and water and merging last 5us of production run in amber *.nc format. 2.GaMD(Gaussian Accelerated MD simulation): 1. Stripped parameter file *.parm7. 2. Simulation file after removing ions and water and merging last 5us of production run in amber *.nc format. 01_LinB-Open.tar.gz - LinB Open mutant simulation files: 1.cMD(Classical MD simulation): 1. Stripped parameter file *.parm7. 2. Simulation file after removing ions and water and merging last 5us of production run in amber *.nc format. 2.GaMD(Gaussian Accelerated MD simulation): 1. Stripped parameter file *.parm7. 2. Simulation file after removing ions and water and merging last 5us of production run in amber *.nc format. 02_LinB-Closed.tar.gz - LinB Closed mutant simulation files: 1.cMD(Classical MD simulation): 1. Stripped parameter file *.parm7. 2. Simulation file after removing ions and water and merging last 5us of production run in amber *.nc format. 2.GaMD(Gaussian Accelerated MD simulation): 1. Stripped parameter file *.parm7. 2. Simulation file after removing ions and water and merging last 5us of production run in amber *.nc format.