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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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Detalles Bibliográficos
Autor principal:	Mulholland, Adrian J
Formato:	Texto
Lenguaje:	English
Publicado:	BioMed Central 2007
Materias:	Commentary
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC1994064/ https://www.ncbi.nlm.nih.gov/pubmed/17880750 http://dx.doi.org/10.1186/1752-153X-1-19

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