Simulations of polyglutamic and polyaspartic oligopeptides of 32 amino acids in solution with counterions
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https://zenodo.org/record/1474756
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资源简介：
Simulations of polyglutamic and polyaspartic oligopeptides of 32 amino acids in solution with only counterions (Na+ or K+). For each oligopeptide we have simulated:
Charmm36 - "c" using either K+ and Na+ original counterions
Charmm36 (scaled version) - "sc" using either K_s or NA_s scaled counterions
Amber99sb-ildn - "a" using either K+ and Na+ original counterions
Amber99sb-ildn (scaled version) - "sa" - using either K_s or NA_s scaled counterions
Scaled counterions can be found in https://bitbucket.org/hseara/ions/
Amber99sb-ildn oligopeptides: 32 aminoacids (ASP or GLU) with ACE in the N-terminal and COO- in the C-terminal.
Charmm36 oligopeptides: 32 amino acids (ASP or GLU) with NH2 in the N-Terminal and COO- in the C-terminal.
MD engine: gromacs 2018 or 2018.3
Temperature: 300 K
Pressure: 1 bar
Simulation time: 1000 ns
Saving frequency: 100 ps
创建时间：
2020-01-21
