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|Title:||MIRATE: MIps RATional dEsign Science Gateway||Authors:||Busato, Mirko
Bossi, Alessandra Maria
López Vilariño, José Manuel
|Keywords:||docking;molecularly imprinted polymers;science gateway||Keywords Plus:||MOLECULARLY IMPRINTED POLYMERS;SOLID-PHASE SYNTHESIS;NANOPARTICLES;SIMULATION;MELAMINE;DOCKING||Mesh headings:||Hepcidins;Molecular Imprinting;Polymers;Receptors, Artificial;Troponin I||Secondary Mesh headings:||Humans;Molecular Dynamics Simulation||Issue Date:||13-Jun-2018||Publisher:||WALTER DE GRUYTER GMBH||Journal:||Journal of integrative bioinformatics||Abstract:||
Molecularly imprinted polymers (MIPs) are high affinity robust synthetic receptors, which can be optimally synthesized and manufactured more economically than their biological equivalents (i.e. antibody). In MIPs production, rational design based on molecular modeling is a commonly employed technique. This mostly aids in (i) virtual screening of functional monomers (FMs), (ii) optimization of monomer-template ratio, and (iii) selectivity analysis. We present MIRATE, an integrated science gateway for the intelligent design of MIPs. By combining and adapting multiple state-of-the-art bioinformatics tools into automated and innovative pipelines, MIRATE guides the user through the entire process of MIPs' design. The platform allows the user to fully customize each stage involved in the MIPs' design, with the main goal to support the synthesis in the wet-laboratory. Availability: MIRATE is freely accessible with no login requirement at http://mirate.di.univr.it/. All major browsers are supported.
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