Large-Scale Quantum-Mechanical Enzymology

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...

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Detalles Bibliográficos
Clasificación:Libro Electrónico
Autor principal: Lever, Greg (Autor)
Autor Corporativo: SpringerLink (Online service)
Formato: Electrónico eBook
Idioma:Inglés
Publicado: Cham : Springer International Publishing : Imprint: Springer, 2015.
Edición:1st ed. 2015.
Colección:Springer Theses, Recognizing Outstanding Ph.D. Research,
Temas:
Biophysics.
Physical chemistry.
Bioinformatics.
Proteins .
Enzymology.
Physical Chemistry.
Computational and Systems Biology.
Protein Biochemistry.
Acceso en línea:Texto Completo
Tabla de Contenidos:
  • 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.

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