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A compound QM/MM procedure: Comparative performance on a pyruvate formate‐lyase model system |
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| Authors: | Karmen Condic‐Jurkic Hendrik Zipse David M. Smith |
| Affiliation: | 1. Centre for Computational Solutions in the Life Sciences, Division of Organic Chemistry and Biochemistry, Ru?er Bo?kovi? Institute, Bijeni?ka 54 HR‐10002 Zagreb, Croatia;2. Department of Chemistry and Biochemistry, Ludwig‐Maximilians‐Universit?t, Butenandtstrasse 13, 82131 München, Germany |
| Abstract: | |
| Keywords: | QM/MM model chemistry enzyme mechanism pyruvate formate‐lyase |