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These versatile \u2018designer polymers\u2019 with remarkable stability and low cost, are pivotal for\n                    <jats:italic>in vitro<\/jats:italic>\n                    diagnostics. Amid the recent global health crisis, we probed MIPs\u2019 potential to capture SARS-CoV-2 virions. Large biotemplates complicate MIP design, influencing generated binding site specificity. To precisely structure recognition sites within polymers, we innovated an epitope imprinting method supplemented by\n                    <jats:italic>in silico<\/jats:italic>\n                    polymerization component screening. A viral surface Spike protein informed epitope selection was targeted for MIP development. A novel multi-monomer docking approach (MMSD) was employed to simulate classical receptor-ligand interactions, mimicking binding reinforcement across multiple amino acids. Around 40 monomer combinations were docked to the epitope sequence and top performers experimentally validated via rapid fluorescence binding assays. Notably, high imprinting factor polymers correlated with MMSD predictions, promising rational MIP design applicable to diverse viral pathologies.\n                  <\/jats:p>","DOI":"10.1038\/s41598-024-73114-3","type":"journal-article","created":{"date-parts":[[2024,10,4]],"date-time":"2024-10-04T02:01:48Z","timestamp":1728007308000},"update-policy":"https:\/\/doi.org\/10.1007\/springer_crossmark_policy","source":"Crossref","is-referenced-by-count":21,"title":["Rational design based on multi-monomer simultaneous docking for epitope imprinting of SARS-CoV-2 spike protein"],"prefix":"10.1038","volume":"14","author":[{"given":"Soumya","family":"Rajpal","sequence":"first","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Alex D.","family":"Batista","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"R\u00fcdiger","family":"Gro\u00df","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Jan","family":"M\u00fcnch","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Boris","family":"Mizaikoff","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Prashant","family":"Mishra","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"297","published-online":{"date-parts":[[2024,10,4]]},"reference":[{"key":"73114_CR1","unstructured":"World Health Organization. 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