About: Time series of RMSD values for 100 ns of MD simulations for Complex CYP–nicotine

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Insight into the Interaction Mechanism of Nicotine, NNK, and NNN with Cytochrome P450 2A13 Based on Molecular Dynamics Simulation

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Scientist
Jorddy Neves
Protein
Cytochrome P450 2A13
Ligand
tridentate NNN
Simulation Duration
100ns
InChIKey
N/A
SMILES
N/A
Molecular Formula
N/A
Protein Details
"The cytochrome 34 2A13 is involved in nicotine metabolism and in the activation of the pro-carcinogenic agents NNK and 35 NNN, by means of α-hydroxylation reactions"
Ligand Details
Catalyzes the interconversion between the D- and L-isomers of lactate
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