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Found 1 from your keywords: author=Greg Lever
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Large-Scale Quantum-Mechanical Enzymology
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Greg Lever

This work establishes linear-scaling density-functional theory (DFT) as a powerful tool for understanding enzyme catalysis, one that can complement quantum mechanics/molecular mechanics (QM/MM) and molecular dynamics simulations. The thesis reviews benchmark studies demonstrating techniques capable of simulating entire enzymes at the ab initio quantum-mechanical level of accuracy. DFT has trans…

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978-3-319-19351-9
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