Refining the reaction mechanism of O2 towards its substrate in cofactor-free dioxygenases
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Firefly inputs and outputs for the paper "Refining the reaction mechanism of O<sub>2</sub> towards its substrate in cofactor-free dioxygenases", to be submitted to PeerJ on or around 16 Jun 2016.<br><br>Three files are NOT inputs/outputs of quantum chemical computations:<br>- docking.tar, which contains the results of AutoDock VINA docking computations, as performed by YASARA. The files with .sce or .yob extensions may be viewed with YASARA.<br><br>-HODMe_grid.txt and HODnBu_grid.txt, which contain the data used to generate the 2D potential energy surfaces depicted in Figure 4.In these files, 1st column is C3-C4 distance (in angstrom); 2nd column is O-O distance (alson in angstrom; 3rd column is relative energy (in kcal/mol). <br>
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2016-09-09
