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Bottleneck radii of pathways frame set #2.

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posted on 2015-09-28, 03:10 authored by Giordano Mancini, Costantino Zazza

a) bottleneck radius of pathways #1 (blue), #5 (orange) and #6 (magenta). b) bottleneck radius of pathway #2 (black), #3 (red) and #4 (green). Any given configuration may be easily related to the simulation it belongs to dividing the graph in windows 150 ns wide (see also the graph top).

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    residue Cys 436egress channelsresults show2 B 4 enzymetype enzyme exhibitsstructure characterizationroot causesside chain propertiesbulk environmentMultiple Molecular Dynamics Simulationsmutationthiolate groupmdF 429 RegulationsimulationF 429HCpd 0ferric hydroperoxophenylalanine 429 residueCluster analysissitespeciesPhe 429 residuehydrogen bondscytochrome P 450WT enzymedynamics iiCYP 2 B 4

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