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Abstract
The role of protein dynamics in enzyme catalysis is one of the most active and controversial areas in enzymology today. Some researchers claim that protein dynamics are at the heart of enzyme catalytic efficiency, while others state that dynamics make no significant contribution to catalysis. What is the biochemist - or student - to make of the ferocious arguments in this area? Protein dynamics are complex and fascinating, as molecular dynamics simulations and experiments have shown. The essential question is: do these complex motions have functional significance? In particular, how do they affect or relate to chemical reactions within enzymes, and how are chemical and conformational changes coupled together? Biomolecular simulations can analyse enzyme reactions and dynamics in atomic detail, beyond that achievable in experiments: accurate atomistic modelling has an essential part to play in clarifying these issues. This article is part of a Special Issue entitled: Protein Dynamics: Experimental and Computational Approaches.
Original language | English |
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Pages (from-to) | 1077-92 |
Number of pages | 16 |
Journal | Biochimica et Biophysica Acta (BBA) - Proteins and Proteomics |
Volume | 1814 |
Issue number | 8 |
DOIs | |
Publication status | Published - Aug 2011 |
Keywords
- Biocatalysis
- Enzymes
- Models, Molecular
- Molecular Dynamics Simulation
- Protein Conformation
- Proteins
- Quantum Theory
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Dive into the research topics of 'Protein dynamics and enzyme catalysis: insights from simulations'. Together they form a unique fingerprint.Projects
- 2 Finished
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COMPUTATIONAL BIOCHEMISTRY: PREDICTIVE MODELLING FOR BIOLOGY AND MEDICINE
1/10/08 → 1/04/14
Project: Research