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Chemical accuracy in QM/MM calculations on enzyme-catalysed reactions
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 withi...
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| Formato: | Artigo |
| Lenguaje: | Inglês |
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BioMed Central
2007
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| Acceso en línea: | https://ncbi.nlm.nih.gov/pmc/articles/PMC1994064/ https://ncbi.nlm.nih.gov/pubmed/17880750 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1186/1752-153X-1-19 |
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