Rate-enhancing PETase mutations determined through DFT/MM molecular dynamics simulations†

Raw data for classical MD simulations ran with Gromacs 2018.3 for the two mutants Asp83Asn and Asp89Asn. Raw data for quantum mechanics/molecular mechanics simulations ran with CP2K 6.1 for the two mutants Asp83Asn and Asp89Asn. Distance and free energy analysis from the QM/MM MD simulations for the wild-type and the two mutants Asp83Asn and Asp89Asn.针对Asp83Asn与Asp89Asn两种突变体，采用Gromacs 2018.3运行的经典分子动力学（Classical Molecular Dynamics, MD）模拟原始数据。针对Asp83Asn与Asp899Asn两种突变体，采用CP2K 6.1运行的量子力学/分子力学（Quantum Mechanics/Molecular Mechanics, QM/MM）模拟原始数据。针对野生型及Asp83Asn、Asp8999Asn两种突变体，基于QM/MM MD模拟所得的距离与自由能分析结果。