{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,8,27]],"date-time":"2026-08-27T11:22:51Z","timestamp":1787829771630,"version":"build-2784847793"},"reference-count":77,"publisher":"AIP Publishing","issue":"8","funder":[{"DOI":"10.13039\/501100001409","name":"Department of Science and Technology, Ministry of Science and Technology, India","doi-asserted-by":"publisher","award":["SR\/PURSE\/2023\/169(G)"],"award-info":[{"award-number":["SR\/PURSE\/2023\/169(G)"]}],"id":[{"id":"10.13039\/501100001409","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/100017531","name":"Gandhi Institute of Technology and Management","doi-asserted-by":"publisher","award":["Ph.D. Fellowship"],"award-info":[{"award-number":["Ph.D. Fellowship"]}],"id":[{"id":"10.13039\/100017531","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":["pubs.aip.org"],"crossmark-restriction":true},"short-container-title":[],"published-print":{"date-parts":[[2026,8,28]]},"abstract":"<jats:p>Naturally occurring deep eutectic solvents (NADES) offer a tunable microenvironment for biomolecular stabilization. Yet, the atomistic mechanisms governing the protein\u2013solvent interactions remain poorly understood. Here, we present microsecond-long atomistic molecular dynamics simulations investigating lysozyme (Lys) stability in Choline Chloride (ChCl)\u2013polyol (erythritol, xylitol, and sorbitol) aqueous deep eutectic solvents as a function of water wt.\u2009% (fw=0,25,50,75). Lys maintains its native structure across all conditions, with stable Rg, RMSD, RMSF, and secondary structure populations. The stabilization mechanism involves three coupled effects. First, solvent\u2013solvent radial distribution functions (RDFs) and inter-component hydrogen bond (H-bond) analysis demonstrate that each NADES component preserves its characteristic H-bond network even in the presence of Lys, confirming that the bulk solvent structure is not disrupted. Second, the poorly structured protein\u2013NADES RDFs are consistent with the preferential exclusion of NADES components from the protein surface with increasing hydration. Third, protein\u2013polyol H-bonds remain persistently high and largely independent of water content, revealing a stable surface association layer that is not displaced by water. Among the polyols, xylitol exhibits significantly higher protein\u2013alcohol H-bonds at low and intermediate hydration levels, owing to its intermediate flexible geometry and hydroxyl density. These findings demonstrate that the Lys stabilization in ChCl\u2013polyol NADES arises from a polyol-dependent interplay among the preserved solvent network structure, inferential evidence for preferential exclusion, and persistent interfacial interactions. Overall, the study provides a molecular framework for rational NADES design for biomolecular stabilization applications.<\/jats:p>","DOI":"10.1063\/5.0340158","type":"journal-article","created":{"date-parts":[[2026,8,27]],"date-time":"2026-08-27T11:06:43Z","timestamp":1787828803000},"update-policy":"https:\/\/doi.org\/10.1063\/aip-crossmark-policy-page","source":"Crossref","is-referenced-by-count":0,"title":["Conformational stability of lysozyme in choline chloride\u2013polyol aqueous deep eutectic solvents (ADES)"],"prefix":"10.1063","volume":"165","author":[{"ORCID":"https:\/\/orcid.org\/0009-0009-3002-8729","authenticated-orcid":false,"given":"Roja Satvika","family":"Puvvada","sequence":"first","affiliation":[{"name":"Department of Chemistry, GITAM University 1 , Visakhapatnam, Andhra Pradesh 530045,","place":["India"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0009-0005-8772-4494","authenticated-orcid":false,"given":"Ivy","family":"Das Sarkar","sequence":"additional","affiliation":[{"name":"GITAM University 2 , Visakhapatnam, Andhra Pradesh 530045,","place":["India"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-4861-6942","authenticated-orcid":false,"given":"Suman","family":"Das","sequence":"additional","affiliation":[{"name":"Department of Chemistry, GITAM University 1 , Visakhapatnam, Andhra Pradesh 530045,","place":["India"]}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"317","published-online":{"date-parts":[[2026,8,27]]},"reference":[{"key":"2026082707063724300_c1","volume-title":"Proteins: Structure and Function","year":"2013"},{"issue":"5","key":"2026082707063724300_c2","doi-asserted-by":"publisher","first-page":"1251","DOI":"10.1021\/cr960383c","article-title":"Protein structure and the energetics of protein stability","volume":"97","year":"1997","journal-title":"Chem. 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