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
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Zenodo创建时间：
2025-06-10
