{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,8,10]],"date-time":"2026-08-10T12:33:38Z","timestamp":1786365218803,"version":"build-2736575974"},"reference-count":58,"publisher":"American Chemical Society (ACS)","issue":"15","license":[{"start":{"date-parts":[[2026,6,11]],"date-time":"2026-06-11T00:00:00Z","timestamp":1781136000000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-029"},{"start":{"date-parts":[[2026,6,11]],"date-time":"2026-06-11T00:00:00Z","timestamp":1781136000000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-037"},{"start":{"date-parts":[[2026,6,11]],"date-time":"2026-06-11T00:00:00Z","timestamp":1781136000000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-045"}],"funder":[{"DOI":"10.13039\/100000165","name":"Division of Chemistry","doi-asserted-by":"publisher","award":["1954648"],"award-info":[{"award-number":["1954648"]}],"id":[{"id":"10.13039\/100000165","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":[],"published-print":{"date-parts":[[2026,8,10]]},"abstract":"<jats:title>Abstract<\/jats:title>\n                  <jats:p>Mechanical separation of enantiomers is an attractive alternative to synthetic methods for producing enantiopure samples. Shear flow that produces solution vorticity has been shown to be a viable means for separating chiral objects on the micro- to nanoscale due to the tensorial nature of the interactions between chiral objects and the surrounding fluid. A recently developed theory of molecular pitch characterizes these interactions using the resistance tensor and predicts the shear-induced separation of drug-like molecules from their optimized molecular geometries. We present a molecular dynamics study on the effects of incorporating molecular flexibility into the molecular pitch framework. We also evaluate the potential for enantiomeric separation of two drug molecules: bicalutamide (Casodex) and montelukast sodium (Singulair). Simulations reveal the emergence of flexibility-induced pitch distributions that result from conformational changes occurring in a realistic solvent environment. However, these distributions are weakly influenced by the solvent identity and the shearing process, producing mean scalar pitch values that are close to those from optimized gas-phase structures. Despite the opposing effects of translational diffusion at the molecular scale, racemic mixtures of flexible enantiomers show linear rates of separation at the 2 ns time scale, and we predict that cm-scale separation can be achieved within hours. Additionally, we provide estimates for parameters of a Taylor-Couette device for generating laminar shear flow, as well as considerations for prospective experiments.<\/jats:p>","DOI":"10.1021\/acs.jcim.6c01064","type":"journal-article","created":{"date-parts":[[2026,6,11]],"date-time":"2026-06-11T20:14:21Z","timestamp":1781208861000},"page":"9458-9467","source":"Crossref","is-referenced-by-count":0,"title":["Separation of Flexible\nEnantiomers Using Shear Flow"],"prefix":"10.1021","volume":"66","author":[{"ORCID":"https:\/\/orcid.org\/0009-0003-1782-687X","authenticated-orcid":true,"given":"Minh Nhat","family":"Pham","sequence":"first","affiliation":[{"name":"University of Notre Dame , , 251 Nieuwland Science Hall , , ,","place":["Notre Dame, Indiana, United States, 46556"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Levi","family":"Cherek","sequence":"additional","affiliation":[{"name":"University of Notre Dame , , 251 Nieuwland Science Hall , , ,","place":["Notre Dame, Indiana, United States, 46556"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-2935-3163","authenticated-orcid":true,"given":"J. Daniel","family":"Gezelter","sequence":"additional","affiliation":[{"name":"University of Notre Dame , , 251 Nieuwland Science Hall , , ,","place":["Notre Dame, Indiana, United States, 46556"]}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"316","published-online":{"date-parts":[[2026,6,11]]},"reference":[{"key":"2026081008093865900_cit1","doi-asserted-by":"publisher","first-page":"51","DOI":"10.1016\/0378-4347(94)00124-3","article-title":"Enantiomeric derivatization for biomedical chromatography","volume":"659","author":"Go\u0308ro\u0308g","year":"1994","journal-title":"J. Chromatogr. B"},{"key":"2026081008093865900_cit2","doi-asserted-by":"publisher","first-page":"1","DOI":"10.1016\/S0165-022X(02)00124-0","article-title":"The importance\nof stereoselective determination of drugs in the clinical laboratory","volume":"54","author":"Rentsch","year":"2002","journal-title":"J. Biochem Biophys. 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