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Can I read Chemical accuracy in QM/MM calculations on enzyme-catalysed reactions on EtoBox?
Chemical accuracy in QM/MM calculations on enzyme-catalysed reactions by Adrian J Mulholland is a Chemistry article available to read on EtoBox.
What is Chemical accuracy in QM/MM calculations on enzyme-catalysed reactions about?
Combined quantum mechanics/molecular mechanics (QM/MM) modelling has the potential to answer fundamental questions about enzyme mechanisms and catalysis. Calculations using QM/MM methods can now predict barriers for enzyme-catalysed reactions with unprecedented, near chemical accuracy, i.e. to within 1 kcal/mol in the best cases. Quantitative predictions from first-principles calculations were only previously possible for very small molecules. At this level, quantitative, reliable predictions can be made about the mechanisms of enzyme-catalysed reactions. This development signals a new era of computational biochemistry.
Who reads Chemical accuracy in QM/MM calculations on enzyme-catalysed reactions?
It is typically read by researchers, students, and practitioners in Chemistry.
- Author
- Adrian J Mulholland
- Publisher
- Chemistry Central; Springer (Biomed Central Ltd.); London: Chemistry Central Ltd. in association with BioMed Central, c2007-2018.; Springer Science and Business Media LLC (ISSN 1752-153X)
- Published
- 2007
- Language
- EN
- Field
- Chemistry (Physical Sciences)