title: Theoretical and computational strategies for rational molecularly imprinted polymer design.
abstract: The further evolution of molecularly imprinted polymer science and technology necessitates the development of robust predictive tools capable of handling the complexity of molecular imprinting systems. A combination of the rapid growth in computer power over the past decade and significant software developments have 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 and Biophysical Chemistry Laboratory, School of Pure & Applied Natural Sciences, University of Kalmar, SE-391 82 Kalmar, Sweden. ian.nicholls@hik.se
authors.forename: Ian A
authors.initials: IA
authors.lastname: Nicholls
authors.forename: Håkan S
authors.initials: HS
authors.lastname: Andersson
authors.forename: Christy
authors.initials: C
authors.lastname: Charlton
authors.forename: Henning
authors.initials: H
authors.lastname: Henschel
authors.forename: Björn C G
authors.initials: BC
authors.lastname: Karlsson
authors.forename: Jesper G
authors.initials: JG
authors.lastname: Karlsson
authors.forename: John
authors.initials: J
authors.lastname: O'Mahony
authors.forename: Annika M
authors.initials: AM
authors.lastname: Rosengren
authors.forename: K Johan
authors.initials: KJ
authors.lastname: Rosengren
authors.forename: Susanne
authors.initials: S
authors.lastname: Wikman
mesh_terms: D015374:Biosensing Techniques; D008958:Models, Molecular; D054802:Molecular Imprinting / Q000379:methods*; D011108:Polymers / Q000737:chemistry; D011789:Quantum Theory; D013816:Thermodynamics
chemical_list: D011108:Polymers