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Reaction path determination for quantum mechanical/molecular mechanical modeling of enzyme reactions by combining first order and second order “chain-of-replicas” methods
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10.1063/1.1860560
/content/aip/journal/jcp/122/11/10.1063/1.1860560
http://aip.metastore.ingenta.com/content/aip/journal/jcp/122/11/10.1063/1.1860560

Figures

Image of FIG. 1.
FIG. 1.

Suggested mechanism.

Image of FIG. 2.
FIG. 2.

Reaction path profiles for the first and second steps of the 4OT catalyzed reaction. (a) corresponds to the path optimization with all seven points optimized. (b) corresponds to the path optimization with the minimized intermediate structure from the first step path.

Tables

Generic image for table
Table I.

Total QM path optimization iterations for both steps of the isomerization of 2o4hex by 4OT.

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/content/aip/journal/jcp/122/11/10.1063/1.1860560
2005-03-16
2014-04-17
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Reaction path determination for quantum mechanical/molecular mechanical modeling of enzyme reactions by combining first order and second order “chain-of-replicas” methods
http://aip.metastore.ingenta.com/content/aip/journal/jcp/122/11/10.1063/1.1860560
10.1063/1.1860560
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