MAPLE: A Machine-Learning Force-Field-Native Platform for Automated Reaction Modeling and Enzyme Design

Key Points

• The aim is to enhance reaction modeling and enzyme design using machine-learning force fields.
• Developed a machine-learning force-field-native platform
• Applied to automated reaction modeling
• Focused on enzyme design
• Utilized near-quantum mechanical accuracy
• Improved computational cost comparable to conventional force fields
• Enhanced accuracy for biomolecular simulations