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...
| Κύριος συγγραφέας: | |
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| Συγγραφή απο Οργανισμό/Αρχή: | |
| Μορφή: | Ηλεκτρονική πηγή Ηλ. βιβλίο |
| Γλώσσα: | English |
| Έκδοση: |
Cham :
Springer International Publishing : Imprint: Springer,
2015.
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| Σειρά: | Springer Theses, Recognizing Outstanding Ph.D. Research,
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| Θέματα: | |
| Διαθέσιμο Online: | Full Text via HEAL-Link |
Πίνακας περιεχομένων:
- Introduction
- Proteins, Enzymes and Biological Catalysis
- Computational Techniques
- Validation Studies
- Explaining the Closure of CHOMO-LUMO Gaps in Biomolecular Systems
- A Density-Functional Perspective on the Chorismate Mutase Enzyme
- Concluding Remarks.
