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. 2013 Dec 27;1:39. doi: 10.3389/fchem.2013.00039

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Copyright © 2013 Quesne, Ward and de Visser.

This is an open-access article distributed under the terms of the Creative Commons Attribution License (CC BY). The use, distribution or reproduction in other forums is permitted, provided the original author(s) or licensor are credited and that the original publication in this journal is cited, in accordance with accepted academic practice. No use, distribution or reproduction is permitted which does not comply with these terms.

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(A) Overlay of optimized geometries of R_QM/MM (red), TS_QM/MM (amber) and P_QM/MM (blue) structures. (B) Overlay of TS_QM/MM (amber) and TS_E,S1 (violet). QM/MM structures obtained with mechanical embedding only.