Snapshots of Steered Molecular Dynamics Modeling (IMAGE)

Kazan Federal University

Snapshots of Steered Molecular Dynamics Modeling

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Snapshots 1 and 2 correspond to fast formation of initial complex on PAS (EI), transition through the bottleneck (3) corresponds to the maximum of pulling force, snapshot 4 reflects complex of final equilibrium position and is similar to the X-ray structure of complex of C547 with mAChE.

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