Chemical accuracy in QM/MM calculations on enzyme-catalysed reactions
<p>Abstract</p> <p>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,...
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| Format: | Article |
| Language: | English |
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BMC
2007-07-01
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| Series: | Chemistry Central Journal |
| Online Access: | http://journal.chemistrycentral.com/content/1/1/19 |