{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,1,20]],"date-time":"2026-01-20T15:04:42Z","timestamp":1768921482666,"version":"3.49.0"},"reference-count":32,"publisher":"MDPI AG","issue":"7","license":[{"start":{"date-parts":[[2016,7,7]],"date-time":"2016-07-07T00:00:00Z","timestamp":1467849600000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"DOI":"10.13039\/501100001871","name":"Funda\u00e7\u00e3o para a Ci\u00eancia e a Tecnologia","doi-asserted-by":"publisher","award":["SFRH\/BPD\/80605\/2011"],"award-info":[{"award-number":["SFRH\/BPD\/80605\/2011"]}],"id":[{"id":"10.13039\/501100001871","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100002924","name":"FEDER","doi-asserted-by":"publisher","award":["Pest-C\/EQB\/LA0006\/2013"],"award-info":[{"award-number":["Pest-C\/EQB\/LA0006\/2013"]}],"id":[{"id":"10.13039\/501100002924","id-type":"DOI","asserted-by":"publisher"}]},{"name":"QREN","award":["Project NORTE-07-0124-FEDER-000067-NANOCHEMISTRY"],"award-info":[{"award-number":["Project NORTE-07-0124-FEDER-000067-NANOCHEMISTRY"]}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["IJMS"],"abstract":"<jats:p>In the past few years, the sol-gel polycondensation technique has been increasingly employed with great success as an alternative approach to the preparation of molecularly imprinted materials (MIMs). The main aim of this study was to study, through a series of molecular dynamics (MD) simulations, the selectivity of an imprinted silica xerogel towards a new template\u2014the (\u00b1)-2-(P-Isobutylphenyl) propionic acid (Ibuprofen, IBU). We have previously demonstrated the affinity of this silica xerogel toward a similar molecule. In the present study, we simulated the imprinting process occurring in a sol-gel mixture using the Optimized Potentials for Liquid Simulations-All Atom (OPLS-AA) force field, in order to evaluate the selectivity of this xerogel for a template molecule. In addition, for the first time, we have developed and verified a new parameterisation for the Ibuprofen\u00ae based on the OPLS-AA framework. To evaluate the selectivity of the polymer, we have employed both the radial distribution functions, interaction energies and cluster analyses.<\/jats:p>","DOI":"10.3390\/ijms17071083","type":"journal-article","created":{"date-parts":[[2016,7,7]],"date-time":"2016-07-07T09:49:06Z","timestamp":1467884946000},"page":"1083","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":11,"title":["Molecular Dynamics Simulation Study of the Selectivity of a Silica Polymer for Ibuprofen"],"prefix":"10.3390","volume":"17","author":[{"given":"Riccardo","family":"Concu","sequence":"first","affiliation":[{"name":"REQUIMTE\/Department of Chemistry and Biochemistry, Faculty of Sciences, University of Porto, Rua do Campo Alegre, 687, 4169-007 Porto, Portugal"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-3375-8670","authenticated-orcid":false,"given":"M.","family":"Cordeiro","sequence":"additional","affiliation":[{"name":"REQUIMTE\/Department of Chemistry and Biochemistry, Faculty of Sciences, University of Porto, Rua do Campo Alegre, 687, 4169-007 Porto, Portugal"}]}],"member":"1968","published-online":{"date-parts":[[2016,7,7]]},"reference":[{"key":"ref_1","doi-asserted-by":"crossref","first-page":"106","DOI":"10.1016\/j.foodchem.2013.10.152","article-title":"Preparation of molecularly imprinted polymer for use as spe adsorbent for the simultaneous determination of five sulphonylurea herbicides by hplc","volume":"150","author":"Tang","year":"2014","journal-title":"Food Chem."},{"key":"ref_2","doi-asserted-by":"crossref","first-page":"1161","DOI":"10.1016\/j.foodchem.2013.01.084","article-title":"Separation and purification of the antioxidant compounds, caffeic acid phenethyl ester and caffeic acid from mushrooms by molecularly imprinted polymer","volume":"139","author":"Li","year":"2013","journal-title":"Food Chem."},{"key":"ref_3","doi-asserted-by":"crossref","first-page":"375","DOI":"10.1007\/s11095-014-1468-2","article-title":"Molecularly imprinted polymer nanocarriers for sustained release of erythromycin","volume":"32","author":"Kempe","year":"2015","journal-title":"Pharm. 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