Large-Scale Quantum-Mechanical Enzymology

• Main Author: Lever, Greg (Author)
• Corporate Author: SpringerLink (Online service)
• Format: Electronic eBook
• Language: English
• Published: Cham : Springer International Publishing : Imprint: Springer, 2015.
• Series: Springer Theses, Recognizing Outstanding Ph.D. Research,
• Subjects: 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...

Table of Contents:

• 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.