Dataset for Efficient deep learning framework for multiscale simulations in enzymes via linear response approximation
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资源简介：
Training data for the three benchmarked QM/MM systems in FIREANN and REANN: SN2 reaction in solution: Cl− + CH3Cl′ → ClCH3 + Cl−, which contains 6 QM atoms; acylation of cyclooxygenase (COX) by aspirin with 26 QM atoms; decomposition of Polyethylene terephthalate (PET) oligomers catalyzed by PETase with 63 QM atoms.
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Zenodo创建时间：
2026-01-31
