Sort Order Display Format Items / Page  
  Click the serial number on the left to view the details of the item.
 #  AuthorTitleAccn#YearItem Type Claims
1 Lever, Greg Large-Scale Quantum-Mechanical Enzymology I06175 2015 eBook  
(page:1 / 1) [#1]     

No image available
TitleLarge-Scale Quantum-Mechanical Enzymology
Author(s)Lever, Greg
PublicationCham, 1. Imprint: Springer 2. Springer International Publishing, 2015.
DescriptionXVII, 148 p. 30 illus., 12 illus. in color : online resource
Abstract NoteThis 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
Keyword(s)1. BIOINFORMATICS 2. Biological and Medical Physics, Biophysics 3. BIOLOGICAL PHYSICS 4. BIOPHYSICS 5. Computational Biology/Bioinformatics 6. EBOOK 7. EBOOK - SPRINGER 8. Enzymology 9. PHYSICAL CHEMISTRY 10. Protein Science 11. Proteins??
Item TypeeBook
Multi-Media Links
Please Click here for eBook
Circulation Data
Accession#  Call#StatusIssued ToReturn Due On Physical Location
I06175     On Shelf    

(page:1 / 1) [#1]