“…MD-based investigations of other aspects of the pre-polymerization stage include studies of the structural stability of protein epitopes for template screening [ 414 , 415 ], mapping potential monomer interaction sites of a protein target, followed by docking of acrylamide-derived monomers and post-docking interaction energy calculations [ 416 ], studies of template interactions with Dengue virus as a support matrix to create larger binding sites [ 417 ], a series of reports attempting to correlate structural and physical properties of dummy templates and ligands with rebinding properties [ 418 , 419 , 420 , 421 , 422 , 423 , 424 , 425 , 426 ] and coarse-grained simulations studying the effect of composition on material properties and template interaction [ 427 ]. Additionally, large-scale MD simulations were performed in an attempt to mimic chromatography in a virtual capillary [ 428 ].…”