at Google ScholarTitle data
Culka, Martin ; Gisdon, Florian J. ; Ullmann, G. Matthias:
Computational Biochemistry : Enzyme Mechanisms Explored.
In: Karabencheva-Christova, Tatyana
(ed.):
Structural and Mechanistic Enzymology. -
Cambridge
: Elsevier Academic Press
,
2017
. - pp. 77-112
. - (Advances in Protein Chemistry and Structural Biology
; 109
)
ISBN 978-0-12-811876-4
DOI: https://doi.org/10.1016/bs.apcsb.2017.04.004
Abstract in another language
Understanding enzyme mechanisms is a major task to achieve in order to comprehend how living cells work. Recent advances in biomolecular research provide huge amount of data on enzyme kinetics and structure. The analysis of diverse experimental results and their combination into an overall picture is, however, often challenging. Microscopic details of the enzymatic processes are often anticipated based on several hints from macroscopic experimental data. Computational biochemistry aims at creation of a computational model of an enzyme in order to explain microscopic details of the catalytic process and reproduce or predict macroscopic experimental findings. Results of such computations are in part complementary to experimental data and provide an explanation of a biochemical process at the microscopic level. In order to evaluate the mechanism of an enzyme, a structural model is constructed which can be analyzed by several theoretical approaches. Several simulation methods can and should be combined to get a reliable picture of the process of interest. Furthermore, abstract models of biological systems can be constructed combining computational and experimental data. In this review, we discuss structural computational models of enzymatic systems. We first discuss various models to simulate enzyme catalysis. Furthermore, we review various approaches how to characterize the enzyme mechanism both qualitatively and quantitatively using different modeling approaches.
Further data
| Item Type: | Article in a book |
|---|---|
| Refereed: | Yes |
| Keywords: | Energy landscape; Catalysis; Reaction path; Transition state; QM/MM, Structural models; Molecular dynamics |
| Institutions of the University: | Faculties > Faculty of Biology, Chemistry and Earth Sciences > Department of Chemistry > Professor Bioinformatics/Structural Biology > Professor Bioinformatics/Structural Biology - Univ.-Prof. Dr. Matthias Ullmann Faculties Faculties > Faculty of Biology, Chemistry and Earth Sciences Faculties > Faculty of Biology, Chemistry and Earth Sciences > Department of Chemistry Faculties > Faculty of Biology, Chemistry and Earth Sciences > Department of Chemistry > Professor Bioinformatics/Structural Biology |
| Result of work at the UBT: | Yes |
| DDC Subjects: | 500 Science > 540 Chemistry |
| Date Deposited: | 30 Jun 2022 08:16 |
| Last Modified: | 30 Jun 2022 08:16 |
| URI: | https://eref.uni-bayreuth.de/id/eprint/70229 |