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(a) Complex structures of the WW domain and proline rich motif (PRM); (b) Molecular structure of Gd@C82(OH)22; (c) Initial simulation system for the intrinsic binding dynamics of Gd@C82(OH)22 on the WW domain; and (d) Initial system for the inhibitory dynamics of Gd@C82(OH)22 in competition with PRM.
