Large-Scale Quantum-Mechanical Enzymology, Greg Lever

Автор: Bernard Testa
Название: Hydrolysis in Drug and Prodrug Metabolism: Chemistry, Biochemistry, and Enzymology
ISBN: 390639025X ISBN-13(EAN): 9783906390253
Издательство: Wiley
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Цена: 158400.00 T
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Описание: In this volume, Professor Bernard Testa and Dr Joachim Mayer discuss the molecular and biochemical aspects of metabolic reactions of hydrolysis and hydration. While an encyclopaedic treatment is avoided, the covered topics include biochemicproperties of the enzymes/isozymes, drug-enzyme interactions, the various chemical reactions catalyzed by the enzyme(s), reaction mechanisms and catalytic cycles, regio- and stereoselectivities, structure-metabolism relationships, molecular aspects of toxication and detoxication, as well as enzyme inhibition. The classification of matters is based mainly on the types of target groups and compounds being transformed, with carefully selected examples illustrating the reactions under discussion. Such a treatment has heuristic value since it renders the reader capable of educated guesses on the metabolism of other or novel drugs.

Автор: Greg Lever
Название: Large-Scale Quantum-Mechanical Enzymology
ISBN: 3319193503 ISBN-13(EAN): 9783319193502
Издательство: Springer
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Цена: 102480.00 T
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Описание: 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 associated with a vast number of degrees of freedom. The development of linear-scaling density-functional codes makes biological molecules accessible to quantum-mechanical calculation, but has yet to resolve the complexity of the phase space. Furthermore, these calculations on systems containing up to 2,000 atoms can capture contributions to the energy that are not accounted for in QM/MM methods (for which the Nobel prize in Chemistry was awarded in 2013) and the results presented here reveal profound shortcomings in said methods.

Автор: Spies, Maria
Название: Methods in Enzymology
ISBN: 012809267X ISBN-13(EAN): 9780128092675
Издательство: Elsevier Science
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Описание: Single-Molecule Enzymology, Part A, the latest volume in the Methods in Enzymology series, continues the legacy of this premier serial with quality chapters authored by leaders in the field. This volume covers research methods in single-molecule enzymology, and includes sections on such topics as force-based and hybrid approaches, fluorescence, high-throughput sm enzymology, nanopores, and tethered particle motion.

Автор: Girish Shukla; Ajit Varma
Название: Soil Enzymology
ISBN: 3642265316 ISBN-13(EAN): 9783642265310
Издательство: Springer
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Цена: 174130.00 T
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Описание: This volume covers the various facets of soil enzymes, such as their functions, biochemical and microbiological properties and the factors affecting their activities. It describes enzymes in the rhizosphere, in forest soils, and in volcanic ash-derived soils.