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The application of these methods to the targeted MD simulations of Pgp presented here resulted in the identification of 26 nonredundant transitional structures that have allowed the analysis of ligand docking over the entire dynamic transition from the fully opened inward to fully opened outward states.
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Chafee -- which were seen docked over the weekend in Busan, a South Korean port.
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In a first step, the peptide is folded and docked over the surface of the receptor protein using a low-resolution representation of the complex, in which the side-chains are represented as unified spheres (Rosetta centroid mode [38]).
Of particular significance, any unfolded species in which the A18 methyl is not docked over the indole ring of the central Trp, including half-cage species, would display random coil shifts for both the β and α sites of Ala18.
Analysis of the molecule docked over the binary complex, together with its chemical properties, suggests that the religation enhancement is due to the presence on the compound of two oxygen atoms that act as hydrogen acceptors.
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