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Integrating Computational Methods with Experiment Uncovers the Role of Dynamics in Enzyme-Catalysed H-Tunnelling Reactions
- Source :
- Challenges and Advances in Computational Chemistry and Physics ISBN: 9789048130337
- Publication Year :
- 2010
- Publisher :
- Springer Netherlands, 2010.
-
Abstract
- We review the role of dynamics in enzyme catalysed H-tunnelling reactions with particular focus on the integration of computational methods with experimental and numerical modelling studies. We show that H-tunnelling requires compressive motion along the H-transfer coordinate and these reactions can be modelled successfully using vibrationally-coupled H-tunnelling models in which barrier compression is driven by fast motions within the enzyme–substrate complex.
Details
- ISBN :
- 978-90-481-3033-7
- ISBNs :
- 9789048130337
- Database :
- OpenAIRE
- Journal :
- Challenges and Advances in Computational Chemistry and Physics ISBN: 9789048130337
- Accession number :
- edsair.doi...........c2f2467407b3b143cd4c8859ea78ce5d