Insulin analog molecular dynamics simulations
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Simulation data used for the publication: "NMR-Derived Salt Bridges in Insulin Analog: Resolving Artifactual Overbinding in Molecular Dynamics via Charge Scaling". 1. LHis-B24-insulin AMBER-NOE (New NMR ensembles generated via NOE-restrained MD using AMBER package) GROMACS-noNOE (unrestrained MD using GROMACS package) for six force fields of ff19SB TIP3P, C36m TIP3P, prosECCo75 TIP3P, ff19SB SPC/E, C36m SPC/E, and prosECCo75 SPC/E. 2. Umbrella-sampling ff19SB TIP3P C36m TIP3P prosECCo75 TIP3P ff19SB SPC/E C36m SPC/E prosECCo75 SPC/E
本数据集用于支撑发表论文《胰岛素类似物中核磁共振(NMR)衍生盐桥：通过电荷缩放解决分子动力学中的伪过度结合问题》。 1. LHis-B24-胰岛素 AMBER-NOE（采用AMBER软件包，通过核Overhauser效应(NOE)约束的分子动力学模拟生成的新型核磁共振集合） GROMACS-noNOE（采用GROMACS软件包开展的无约束分子动力学模拟） 涵盖ff19SB TIP3P、C36m TIP3P、prosECCo75 TIP3P、ff19SB SPC/E、C36m SPC/E及prosECCo75 SPC/E共6种力场。 2. 伞形采样(Umbrella-sampling) ff19SB TIP3P C36m TIP3P prosECCo75 TIP3P ff19SB SPC/E C36m SPC/E prosECCo75 SPC/E
