LIBROS DEL AUTOR: greg lever

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  • Large-Scale Quantum-Mechanical Enzymology
    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 accura...
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    135,86 €