Simulation of the Bottleneck Controlling Access into a Rieske Active Site: Predicting Substrates of Naphthalene 1, 2-Dioxygenase
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DOI: 10.1021/acs.jcim.6b00469
Abstract: Naphthalene 1,2-dioxygenase (NDO) has been computationally understudied despite the extensive experimental knowledge obtained for this enzyme, including numerous crystal structures and over 100 demonstrated substrates. In this study, we have developed a substrate prediction model… read more here.
Keywords: simulation bottleneck; active site; site; naphthalene dioxygenase ... See more keywords