Zhiqun Liang

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The dissociation processes of clotrimazole (CLT) in several models are comparatively investigated by molecular dynamics simulations to explore the cooperative mechanism of clotrimazoles in P450. Our results suggest that when P450 only accommodates the active CLT (CLT1), CLT1 continually diffuses away from heme, and the partial BC loop (residues 73-88) and(More)
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