Recent trends of computational tools in biocatalysis

Machine learning and artificial intelligence, de novo enzyme design, molecular dynamics, and quantum-mechanical approaches are transforming research on enzyme catalysis. While data-driven methods leverage ever-growing databases, physics-based approaches are based on fundamental principles governing catalytic activity. Do these strategies compete, or are they complementary? This session will explore whether one approach can outperform the others, or whether progress in enzyme catalysis ultimately depends on integrating them all.