Large-Scale Quantum-Mechanical Enzymology

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Linear-scaling density-functional theory (DFT) is showcased as an innovative approach for studying enzyme catalysis, enhancing traditional quantum mechanics/molecular mechanics (QM/MM) and molecular dynamics simulations. The thesis highlights benchmark studies that enable the simulation of entire enzymes with high accuracy. While DFT has revolutionized physical sciences by allowing parameter-free quantum calculations, its application to complex biological systems remains challenging. The development of linear-scaling codes facilitates quantum calculations on larger biological molecules, revealing significant limitations in existing QM/MM methods.