In silico analytico‐mathematical interpretation of biopolymeric assemblies: Quantification of energy surfaces and molecular attributes via atomistic simulations

Static‐lattice atomistic simulations, in vacuum and solvent phase, have been recently employed to quantify the “in vitro—in vivo—in silico” performance‐correlation profile of various drug delivery systems and biomaterial scaffolds. The reactional profile of biopolymers was elucidated by exploring the spatial disposition of the molecular components with respect to the formulation conditions and the final release medium. This manuscript provides a brief overview of recently completed and published studies related to molecular tectonics of: (a) the nanoformation and solvation properties of the surfactant‐emulsified polymeric systems; (b) the formation and chemistry of polyelectrolyte complexes; (c) the effect of a plasticizer and/or drug on the physicomechanical properties of biomedical archetypes; (d) the molecular modeling templates to predict stimuli‐ and environmentally esponsive systems; and (e) the polymer‐mucopeptide complexes and intermacromolecular networks. Furthermore, this report provides a detailed account of the role of molecular mechanics energy relationships toward the interpretation and understanding of the mechanisms that control the formation, fabrication, selection, design, performance, complexation, interaction, stereospecificity, and preference of various biopolymeric systems for biomedical applications.