Drug-membrane transfer free energies for coarse-grained trimers and tetramers

The databases contain drug-membrane transfer free energies for coarse-grained Martini trimers and tetramers inserted in a one-component DOPC membrane. We also provide a database of atomistic-resolution compounds mined from the GDB and that map to trimers.本系列数据库收录嵌入单组分二油酰磷脂酰胆碱（DOPC）膜内的、基于Martini粗粒度力场的三聚体与四聚体的药物-膜转移自由能数据。此外，我们还提供了一个单独的数据库，其中包含从GDB中挖掘得到且可映射至上述三聚体的原子级分辨率化合物。