Large-Scale Quantum-Mechanical Enzymology

• Κύριος συγγραφέας: Lever, Greg (Συγγραφέας)
• Συγγραφή απο Οργανισμό/Αρχή: SpringerLink (Online service)
• Μορφή: Ηλεκτρονική πηγή Ηλ. βιβλίο
• Γλώσσα: English
• Έκδοση: Cham : Springer International Publishing : Imprint: Springer, 2015.
• Σειρά: Springer Theses, Recognizing Outstanding Ph.D. Research,
• Θέματα: Physics.; Physical chemistry.; Bioinformatics.; Proteins.; Enzymology.; Biophysics.; Biological physics.; Biophysics and Biological Physics.; Physical Chemistry.; Computational Biology/Bioinformatics.; Protein Science.

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...

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.