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PCa remains a leading cause of mortality among individuals with prostates aged 55\u201380 years. Molecularly Imprinted Polymers (MIPs) represent a promising solution due to their selectivity, sensitivity, and stability for PSA detection. However, the synthesis of MIPs for protein targets presents significant challenges, particularly in the rational selection of functional monomers and cross\u2010linkers. This study introduces a theoretical framework to aid the development of MIPs by assisting in the selection of optimal reagents for PSA targeting. A novel algorithm, the Molecular Binding Algorithm for Surface Mapping (MBASM), was developed to efficiently generate amino acid\u2010monomer complexes. The integrated MBASM + DFT approach was validated through comparison with the GFN2\u2010xTB method and the Quantum Cluster Growth approach implemented in the CREST program. The results demonstrated strong agreement between the methods, establishing MBASM + DFT as a viable and innovative alternative tool for predicting interaction structures and energies. Through this strategy, promising monomers for PSA\u2010targeted MIP synthesis were identified, including itaconic acid, 4\u2010imidazole acrylic acid, and methacrylic acid, with 1,4\u2010divinylbenzene emerging as the most effective cross\u2010linker. This computational methodology provides a powerful and systematic approach for optimizing MIP synthesis aimed at selective PSA detection.<\/jats:p>","DOI":"10.1002\/jcc.70139","type":"journal-article","created":{"date-parts":[[2025,5,21]],"date-time":"2025-05-21T11:00:21Z","timestamp":1747825221000},"update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":5,"title":["Exploring Monomer\u2010Amino Acid Interactions in Mimicking Mips for PSA Detection\u2014Using the Novel MBASM Approach"],"prefix":"10.1002","volume":"46","author":[{"given":"Lariel Chagas da Silva","family":"Neres","sequence":"first","affiliation":[{"name":"S\u00e3o Paulo State University (UNESP), Institute of Chemistry  Araraquara S\u00e3o Paulo Brazil"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Johnatan","family":"Mucelini","sequence":"additional","affiliation":[{"name":"S\u00e3o Carlos Institute of Chemistry, University of S\u00e3o Paulo (USP)  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