The Resource Large-scale quantum-mechanical enzymology, Greg Lever

Large-scale quantum-mechanical enzymology, Greg Lever

Label
Large-scale quantum-mechanical enzymology
Title
Large-scale quantum-mechanical enzymology
Statement of responsibility
Greg Lever
Creator
Author
Subject
Genre
Language
eng
Summary
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
Member of
Cataloging source
N$T
http://library.link/vocab/creatorName
Lever, Greg
Dewey number
571.4
Index
no index present
LC call number
QH505
Literary form
non fiction
Nature of contents
  • dictionaries
  • bibliography
Series statement
Springer theses : recognizing outstanding Ph. D. research,
http://library.link/vocab/subjectName
  • Biophysics
  • Bioinformatics
  • Quantum theory
  • Enzymology
  • SCIENCE
  • SCIENCE
  • Bioinformatics
  • Biophysics
  • Enzymology
  • Quantum theory
  • Physics
  • Biophysics and Biological Physics
  • Physical Chemistry
  • Computational Biology/Bioinformatics
  • Protein Science
  • Enzymology
  • Physical chemistry
  • Life sciences: general issues
  • Proteins
  • Enzymology
  • Biophysics
Label
Large-scale quantum-mechanical enzymology, Greg Lever
Link
https://ezproxy.lib.ou.edu/login?url=http://link.springer.com/10.1007/978-3-319-19351-9
Instantiates
Publication
Copyright
Note
"Doctoral thesis accepted by the University of Cambridge, UK."
Antecedent source
unknown
Bibliography note
Includes bibliographical references
Carrier category
online resource
Carrier category code
cr
Carrier MARC source
rdacarrier
Color
multicolored
Content category
text
Content type code
txt
Content type MARC source
rdacontent
Contents
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
Dimensions
unknown
Extent
1 online resource.
File format
unknown
Form of item
online
Isbn
9783319193502
Level of compression
unknown
Media category
computer
Media MARC source
rdamedia
Media type code
c
Note
SpringerLink
Other control number
10.1007/978-3-319-19351-9
Quality assurance targets
not applicable
Reformatting quality
unknown
Sound
unknown sound
Specific material designation
remote
System control number
  • (OCoLC)910878066
  • (OCoLC)ocn910878066
Label
Large-scale quantum-mechanical enzymology, Greg Lever
Link
https://ezproxy.lib.ou.edu/login?url=http://link.springer.com/10.1007/978-3-319-19351-9
Publication
Copyright
Note
"Doctoral thesis accepted by the University of Cambridge, UK."
Antecedent source
unknown
Bibliography note
Includes bibliographical references
Carrier category
online resource
Carrier category code
cr
Carrier MARC source
rdacarrier
Color
multicolored
Content category
text
Content type code
txt
Content type MARC source
rdacontent
Contents
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
Dimensions
unknown
Extent
1 online resource.
File format
unknown
Form of item
online
Isbn
9783319193502
Level of compression
unknown
Media category
computer
Media MARC source
rdamedia
Media type code
c
Note
SpringerLink
Other control number
10.1007/978-3-319-19351-9
Quality assurance targets
not applicable
Reformatting quality
unknown
Sound
unknown sound
Specific material designation
remote
System control number
  • (OCoLC)910878066
  • (OCoLC)ocn910878066

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