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Large-Scale Quantum-Mechanical Enzymology by Greg Lever - Hardcover
1,900.00 EGP

Large-Scale Quantum-Mechanical Enzymology by Greg Lever - Hardcover

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1,900.00 EGP 

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Category Type
Physics
ISBN
9783319193502
Author
Greg Lever
Publisher
Springer International Publishing AG
Description:

This work establishes linear-scaling density-functional theory (daft) 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. Daft has ...

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PRODUCT INFORMATION

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    Specifications

    Category Type
    Physics
    ISBN
    9783319193502
    Item EAN
    2724445786319
    People
    Author
    Greg Lever
    People
    Publisher
    Springer International Publishing AG
    Category Type
    Physics
    ISBN
    9783319193502
    Item EAN
    2724445786319
    People
    Author
    Greg Lever
    People
    Publisher
    Springer International Publishing AG
    Technical Information
    Binding
    Hardcover
    Languages and countries
    Book Language
    English
    Read more
  •  

    Description:

    This work establishes linear-scaling density-functional theory (daft) 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

    This work establishes linear-scaling density-functional theory (daft) 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. Daft 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.

    Product Features:
    • Category Type: Physics
    • Author: Greg Lever
    • ISBN: 9783319193502
    • Binding: Hardcover
    • Book Language: English
    • Publisher: Springer International Publishing AG
    • Number of Pages: 165
    • Dimensions (HxWxD): 23.5 x 15.5 x 1.1 cm
    • Weight: 0.41 kg
    • Book Origin: Switzerland
    • Publication Year: 2015
    • Series: Springer Theses
 

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