Molecular models of A501X variants of penicillin-binding protein PBP2

Each archive comprices a set of PDB and PSF files for PBP2 and its A501V, A501P and A501R variants. QMMM_MD_models.7z –QMMM_MD_models.7z full-atom models for molecular dynamic simulations with periodic boundary conditions including QM/MM MD. MD_clusters.7z – representative frames from classical MD trajectories. Of particular importance is conformation of β3-β4 loop (residues 498-514).每个存档均包含针对青霉素结合蛋白2（Penicillin-Binding Protein 2, PBP2）及其A501V、A501P、A501R突变体的一组PDB（Protein Data Bank）文件与PSF（Protein Structure File）文件。 QMMM_MD_models.7z —— 该压缩包包含用于开展带周期性边界条件的分子动力学模拟的全原子模型，涵盖QM/MM MD（量子力学/分子力学分子动力学）模拟。 MD_clusters.7z —— 该压缩包包含来自经典分子动力学轨迹的代表性构象帧，其中β3-β4环（残基498-514）的构象尤为关键。