| Title : Prediction of Enzyme Catalysis by Computing Reaction Energy Barriers via Steered QM\/MM Molecular Dynamics Simulations and Machine Learning - Platero-Rochart_2023_J.Chem.Inf.Model_63_4623 |
| Author(s) : Platero-Rochart D , Krivobokova T , Gastegger M , Reibnegger G , Sanchez-Murcia PA |
| Ref : J Chem Inf Model , 63 :4623 , 2023 |
| PubMedID: 37479222 |