title: In Silico Synthesis of Synthetic Receptors: A Polymerization Algorithm.
abstract: Molecularly imprinted polymer (MIP) synthetic receptors have proposed and applied applications in chemical extraction, sensors, assays, catalysis, targeted drug delivery, and direct inhibition of harmful chemicals and pathogens. However, they rely heavily on effective design for success. An algorithm has been written which mimics radical polymerization atomistically, accounting for chemical and spatial discrimination, hybridization, and geometric optimization. Synthetic ephedrine receptors were synthesized in silico to demonstrate the accuracy of the algorithm in reproducing polymers structures at the atomic level. Comparative analysis in the design of a synthetic ephedrine receptor demonstrates that the new method can effectively identify affinity trends and binding site selectivities where commonly used alternative methods cannot. This new method is believed to generate the most realistic models of MIPs thus produced. This suggests that the algorithm could be a powerful new tool in the design and analysis of various polymers, including MIPs, with significant implications in areas of biotechnology, biomimetics, and the materials sciences more generally.
authors.affiliation: Leicester Biotechnology Group, Department of Chemistry, University of Leicester, Leicester, LE1 7RH, UK.
authors.forename: Todd
authors.initials: T
authors.lastname: Cowen
authors.affiliation: Department of Biotechnology, University of Verona, Strada le Grazie 15, Verona, 37134, Italy.
authors.forename: Mirko
authors.initials: M
authors.lastname: Busato
authors.affiliation: Leicester Biotechnology Group, Department of Chemistry, University of Leicester, Leicester, LE1 7RH, UK.
authors.forename: Kal
authors.initials: K
authors.lastname: Karim
authors.affiliation: Leicester Biotechnology Group, Department of Chemistry, University of Leicester, Leicester, LE1 7RH, UK.
authors.forename: Sergey A
authors.initials: SA
authors.lastname: Piletsky
mesh_terms: D008956:Models, Chemical; D054802:Molecular Imprinting / Q000379:methods*; D011108:Polymers / Q000138:chemical synthesis* / Q000737:chemistry*
chemical_list: D011108:Polymers
keywords: molecular dynamics; molecularly imprinted polymers; plastic antibodies; polymerization; radical reactions