Applications of Potential Energy Surfaces in the Study of Enzymatic Reactions
Joint Authors
Bushnell, Eric A. C.
Huang, WenJuan
Gauld, James W.
Source
Advances in Physical Chemistry
Issue
Vol. 2012, Issue 2012 (31 Dec. 2012), pp.1-15, 15 p.
Publisher
Hindawi Publishing Corporation
Publication Date
2011-12-18
Country of Publication
Egypt
No. of Pages
15
Main Subjects
Abstract EN
From a generated PES, one can determine the relative energies of species involved, the sequence in which they occur, and the activation barrier(s) associated with individual steps or the overall mechanism.
Furthermore, they can provide more insights than a simple indication of a path of sequential mechanistic structures and their energetic relationships.
The investigation into the activation of O2 by alpha-ketoglutarate-dependent dioxygenase (AlkB) clearly shows the opportunity for spin inversion, where one can see that the lowest energy product may be formed via several possible routes.
In the investigation of uroporphyrinogen decarboxylase III (UROD), the use of QM/MM methods allowed for the inclusion of the anisotropic protein environment providing greater insight into the rate-limiting barrier.
Lastly, the mechanism of 6-phospho-α-glucosidase (GlvA) was discussed using different active site models.
In particular, a continuum model PES was compared to the gas-phase PES.
American Psychological Association (APA)
Bushnell, Eric A. C.& Huang, WenJuan& Gauld, James W.. 2011. Applications of Potential Energy Surfaces in the Study of Enzymatic Reactions. Advances in Physical Chemistry،Vol. 2012, no. 2012, pp.1-15.
https://search.emarefa.net/detail/BIM-504660
Modern Language Association (MLA)
Bushnell, Eric A. C.…[et al.]. Applications of Potential Energy Surfaces in the Study of Enzymatic Reactions. Advances in Physical Chemistry No. 2012 (2012), pp.1-15.
https://search.emarefa.net/detail/BIM-504660
American Medical Association (AMA)
Bushnell, Eric A. C.& Huang, WenJuan& Gauld, James W.. Applications of Potential Energy Surfaces in the Study of Enzymatic Reactions. Advances in Physical Chemistry. 2011. Vol. 2012, no. 2012, pp.1-15.
https://search.emarefa.net/detail/BIM-504660
Data Type
Journal Articles
Language
English
Notes
Includes bibliographical references
Record ID
BIM-504660