Reinforcing Tunnel Network Exploration in Proteins using Gaussian Accelerated Molecular Dynamics (parameters, trajectories)
收藏NIAID Data Ecosystem2026-05-01 收录
下载链接：
https://zenodo.org/record/11093856
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资源简介：
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.
创建时间：
2024-04-30
