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Large-Scale Quantum-Mechanical Enzymology

紀錄類型:	書目-語言資料,印刷品 : Monograph/item
正題名/作者:	Large-Scale Quantum-Mechanical Enzymology/ by Greg Lever.
作者:	Lever, Greg.
面頁冊數:	XVII, 148 p. 30 illus., 12 illus. in color.online resource. :
Contained By:	Springer Nature eBook
標題:	Biophysics. -
電子資源:	https://doi.org/10.1007/978-3-319-19351-9
ISBN:	9783319193519

Large-Scale Quantum-Mechanical Enzymology
Lever, Greg.

Large-Scale Quantum-Mechanical Enzymology[electronic resource] /by Greg Lever. - 1st ed. 2015. - XVII, 148 p. 30 illus., 12 illus. in color.online resource. - Springer Theses, Recognizing Outstanding Ph.D. Research,2190-5053. - Springer Theses, Recognizing Outstanding Ph.D. Research,.

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.

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.

ISBN: 9783319193519

Standard No.: 10.1007/978-3-319-19351-9doiSubjects--Topical Terms:

581576
Biophysics.

LC Class. No.: QH505

Dewey Class. No.: 571.4

Large-Scale Quantum-Mechanical Enzymology
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