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QUBEKit: Automating the Derivation of Force Field Parameters from Quantum Mechanics
Free accessChemRxiv | 2019|Keywords: Parametrization -
Modelling Flexible Protein-Ligand Binding in p38α MAP Kinase using the QUBE Force Field
Free accessChemRxiv | 2019|Keywords: parametrization -
An Initial Design-enhanced Deep Learning-based Optimization Framework to Parameterize Multicomponent ReaxFF Force Fields
Free accessChemRxiv | 2020|Keywords: force field parametrization -
Development and Validation of the QUBE Protein Force Field
Free accessChemRxiv | 2019|Keywords: parametrization -
Automated Development of Molten Salt Machine Learning Potentials: Application to LiCl
Free accessChemRxiv | 2021|Keywords: Automated Parametrization
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