Large-Scale Quantum-Mechanical Enzymology
Springer International Publishing (Verlag)
978-3-319-19350-2 (ISBN)
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.
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.
"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 final thoughts. Anyone interested in this area can learn a great deal from this work." (G. R. Mayforth, Computing Reviews, April, 2016)
Erscheint lt. Verlag | 25.6.2015 |
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Reihe/Serie | Springer Theses |
Zusatzinfo | XVII, 148 p. 30 illus., 12 illus. in color. |
Verlagsort | Cham |
Sprache | englisch |
Maße | 155 x 235 mm |
Themenwelt | Naturwissenschaften ► Physik / Astronomie ► Angewandte Physik |
Schlagworte | CHOMO-LUMO Gaps • Density Functional Calculations for Enzyme Analysi • Density Functional Calculations for Enzyme Analysis • Energetic structure of biomolecules • Enzyme modelling • Linear scaling DFT • Modelling Enzyme Catalysis • Protein modelling • Spectra of biomolecules • Structure of biomolecules • Transition state searching • Understanding enzyme catalysis |
ISBN-10 | 3-319-19350-3 / 3319193503 |
ISBN-13 | 978-3-319-19350-2 / 9783319193502 |
Zustand | Neuware |
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