GROMACS molecular dynamics simulations of EAS hydrophobin at oil and gas/seawater interfaces
收藏DataONE2017-01-13 更新2024-06-26 收录
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资源简介：
This dataset includes configuration, parameter, and production files for three GROMACS molecular dynamics simulations. Three simulations were run to evaluate the potential use of EAS hydrophobin, a hydrophobin from the fungal ascomycete Neurospora crassa, as a dispersant. These simulations were:
1) all-atom potential mean of force calculation for the hydrophobin EAS near a gas/seawater interface,
2) martini (coarse-grained) potential mean of force calculation for the hydrophobin EAS near a oil/seawater interface, and
3) martini (coarse-grained) potential molecular dynamics simulations of the hydrophobin EAS in an oil/seawater system.
创建时间：
2017-01-13
