Dataset for Efficient deep learning framework for multiscale simulations in enzymes via linear response approximation
Abstract
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.
Fields of Study & Subjects
Machine Learning in Materials Science
Advanced Chemical Physics Studies
Computational Drug Discovery Methods
Publication details
- Journal / source
- Zenodo (CERN European Organization for Nuclear Research)
- Publication date
- 28 January 2026
- Document type
- Dataset