Large-Scale Quantum-Mechanical Enzymology

By: Greg Lever

Write A Review

Hardcover | 25 June 2015

At a Glance

Hardcover
168 Pages

Dimensions(cm)
23.5 x 15.88 x 1.91

Hardcover

$169.00

or 4 interest-free payments of $42.25 with

or

Ships in 5 to 7 business days

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.

Industry Reviews

"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)

Shipping

	Standard Shipping	Express Shipping
Metro postcodes:	$9.99	$14.95
Regional postcodes:	$9.99	$14.95
Rural postcodes:	$9.99	$14.95

Orders over $0.00 qualify for free shipping.

How to return your order

At Booktopia, we offer hassle-free returns in accordance with our returns policy. If you wish to return an item, please get in touch with Booktopia Customer Care.

Additional postage charges may be applicable.