title: Towards the design of highly selective recognition sites into molecular imprinting polymers: a computational approach.
abstract: A computational approach to simulate the formation of possible imprinted polymers in acetonitrile solution for theophylline (THO) is proposed, using combined molecular dynamics (MD), molecular mechanics (MM), docking and site mapping computational techniques. Methacrylic acid (MAA) and methylmethacrylate (MMA) monomers are used to simulate possible homo and copolymer structures. The model is able predict binding affinity and selectivity when considering THO analogues, such as caffeine, theobromine, xanthine and 3-methylxanthine. Comparison with available experimental data is proposed.
authors.affiliation: Istituto per i Processi Chimico-Fisici (IPCF-CNR), Area della Ricerca, via G. Moruzzi 1, I56124 Pisa, Italy.
authors.forename: Susanna
authors.initials: S
authors.lastname: Monti
authors.forename: Chiara
authors.initials: C
authors.lastname: Cappelli
authors.forename: Simona
authors.initials: S
authors.lastname: Bronco
authors.forename: Paolo
authors.initials: P
authors.lastname: Giusti
authors.forename: Gianluca
authors.initials: G
authors.lastname: Ciardelli
mesh_terms: D015374:Biosensing Techniques / Q000295:instrumentation*; D003198:Computer Simulation; D008689:Methacrylates; D020366:Methylmethacrylate; D008962:Models, Theoretical; D011108:Polymers
chemical_list: D008689:Methacrylates; D011108:Polymers; D020366:Methylmethacrylate; C008384:methacrylic acid