title: Rational design of biomimetic molecularly imprinted materials: theoretical and computational strategies for guiding nanoscale structured polymer development.
abstract: In principle, molecularly imprinted polymer science and technology provides a means for ready access to nano-structured polymeric materials of predetermined selectivity. The versatility of the technique has brought it to the attention of many working with the development of nanomaterials with biological or biomimetic properties for use as therapeutics or in medical devices. Nonetheless, the further evolution of the field necessitates the development of robust predictive tools capable of handling the complexity of molecular imprinting systems. The rapid growth in computer power and software over the past decade has opened new possibilities for simulating aspects of the complex molecular imprinting process. We present here a survey of the current status of the use of in silico-based approaches to aspects of molecular imprinting. Finally, we highlight areas where ongoing and future efforts should yield information critical to our understanding of the underlying mechanisms sufficient to permit the rational design of molecularly imprinted polymers.
authors.affiliation: Bioorganic & Biophysical Chemistry Laboratory, Section for Biomaterials and Medicinal Chemistry, School of Natural Sciences, Linnaeus University, 39182 Kalmar, Sweden. ian.nicholls@lnu.se
authors.forename: Ian A
authors.initials: IA
authors.lastname: Nicholls
authors.forename: Håkan S
authors.initials: HS
authors.lastname: Andersson
authors.forename: Kerstin
authors.initials: K
authors.lastname: Golker
authors.forename: Henning
authors.initials: H
authors.lastname: Henschel
authors.forename: Björn C G
authors.initials: BC
authors.lastname: Karlsson
authors.forename: Gustaf D
authors.initials: GD
authors.lastname: Olsson
authors.forename: Annika M
authors.initials: AM
authors.lastname: Rosengren
authors.forename: Siamak
authors.initials: S
authors.lastname: Shoravi
authors.forename: Subramanian
authors.initials: S
authors.lastname: Suriyanarayanan
authors.forename: Jesper G
authors.initials: JG
authors.lastname: Wiklander
authors.forename: Susanne
authors.initials: S
authors.lastname: Wikman
mesh_terms: D000818:Animals; D001672:Biocompatible Materials / Q000138:chemical synthesis* / Q000737:chemistry; D006801:Humans; D056004:Molecular Dynamics Simulation; D054802:Molecular Imprinting / Q000379:methods*; D049329:Nanostructures / Q000737:chemistry*; D011108:Polymers / Q000138:chemical synthesis* / Q000737:chemistry; D011789:Quantum Theory
chemical_list: D001672:Biocompatible Materials; D011108:Polymers