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Large-Scale Quantum-Mechanical Enzymology
Greg Lever
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Description for Large-Scale Quantum-Mechanical Enzymology
Paperback. Series: Springer Theses. Num Pages: 165 pages, 18 black & white illustrations, 12 colour illustrations, biography. BIC Classification: PHVN; PNR; PSA; PSBC; PSBZ. Category: (P) Professional & Vocational. Dimension: 235 x 155 x 9. Weight in Grams: 267.
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 accuracy. DFT has transformed the physical sciences by allowing researchers to perform parameter-free quantum-mechanical calculations to predict a broad range of physical and chemical properties of materials. In principle, similar methods could be applied to biological problems. However, even the simplest biological systems contain many thousands of atoms and are characterized by extremely complex configuration spaces ... Read more
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 accuracy. DFT has transformed the physical sciences by allowing researchers to perform parameter-free quantum-mechanical calculations to predict a broad range of physical and chemical properties of materials. In principle, similar methods could be applied to biological problems. However, even the simplest biological systems contain many thousands of atoms and are characterized by extremely complex configuration spaces ... Read more
Product Details
Format
Paperback
Publication date
2016
Publisher
Springer International Publishing AG Switzerland
Number of pages
165
Condition
New
Series
Springer Theses
Number of Pages
148
Place of Publication
Cham, Switzerland
ISBN
9783319369471
SKU
V9783319369471
Shipping Time
Usually ships in 15 to 20 working days
Ref
99-15
About Greg Lever
Greg Lever obtained a first class M.Sc in Theoretical Physics from University College London (UCL) followed by a Ph.D. in Computational Enzymology at the Cavendish Laborator, University of Cambridge. He is now Postdoctoral Associate at the Massachusetts Institute of Technology (MIT) in the Department of Chemical Engineering.
Reviews for Large-Scale Quantum-Mechanical Enzymology
“The dissertation is beautifully written in clear, precise language. It reads, in fact, almost as a textbook, providing in successive chapters the history, theory, and computational methods as background, then proceeding to discussing a validation computation followed by a detailed analysis of the importance of analyzing boundary conditions, then concluding with an analysis based on total use of DFT, and ... Read more