Rate-enhancing PETase mutations determined through DFT/MM molecular dynamics simulations†
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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.
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Zenodo创建时间：
2023-11-16
