Large-Scale Quantum-Mechanical Enzymology
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...
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| Language: | English |
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Cham :
Springer International Publishing : Imprint: Springer,
2015.
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| Edition: | 1st ed. 2015. |
| Series: | Springer Theses, Recognizing Outstanding Ph.D. Research,
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| Online Access: | https://doi.org/10.1007/978-3-319-19351-9 |