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Large-scale quantum-mechanical enzymology[electronic resource] /

紀錄類型:	書目-語言資料,印刷品 : Monograph/item
杜威分類號:	571.4
書名/作者:	Large-scale quantum-mechanical enzymology/ by Greg Lever.
作者:	Lever, Greg.
出版者:	Cham : : Springer International Publishing :, 2015.
面頁冊數:	xvii, 148 p. : : ill., digital ;; 24 cm.
Contained By:	Springer eBooks
標題:	Biophysics.
標題:	Bioinformatics.
標題:	Quantum theory.
標題:	Enzymology.
標題:	Physics.
標題:	Biophysics and Biological Physics.
標題:	Physical Chemistry.
標題:	Computational Biology/Bioinformatics.
標題:	Protein Science.
ISBN:	9783319193519 (electronic bk.)
ISBN:	9783319193502 (paper)
內容註:	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.
摘要、提要註:	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.
電子資源:	http://dx.doi.org/10.1007/978-3-319-19351-9

Large-scale quantum-mechanical enzymology[electronic resource] /
Lever, Greg.

Large-scale quantum-mechanical enzymology[electronic resource] /by Greg Lever. - Cham :Springer International Publishing :2015. - xvii, 148 p. :ill., digital ;24 cm. - Springer theses,2190-5053. - Springer theses..

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 (electronic bk.)

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

417123
Biophysics.

LC Class. No.: QH505

Dewey Class. No.: 571.4

Large-scale quantum-mechanical enzymology[electronic resource] /
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