{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,10,12]],"date-time":"2026-10-12T15:36:57Z","timestamp":1791819417130,"version":"4.3.4"},"reference-count":61,"publisher":"AIP Publishing","issue":"22","funder":[{"DOI":"10.13039\/501100001659","name":"Deutsche Forschungsgemeinschaft","doi-asserted-by":"publisher","award":["SFB1078"],"award-info":[{"award-number":["SFB1078"]}],"id":[{"id":"10.13039\/501100001659","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100001659","name":"Deutsche Forschungsgemeinschaft","doi-asserted-by":"publisher","award":["EXC 2075"],"award-info":[{"award-number":["EXC 2075"]}],"id":[{"id":"10.13039\/501100001659","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":["pubs.aip.org"],"crossmark-restriction":true},"short-container-title":[],"published-print":{"date-parts":[[2022,6,14]]},"abstract":"<jats:p>The dielectric constant of water\/oligomer mixtures, spanning the range from pure water to pure oligomeric melts, is investigated using molecular dynamics (MD) simulations. As prototypical water-soluble organic substances, we consider neutral poly-glycine, poly-ethylene glycol, and charged monomeric propionic acid. As the water content is reduced, the dielectric constant decreases but does not follow an ideal mixing behavior. The deviations from ideal mixing originate primarily in the non-linear relation between the oligomer mass fraction and collective polarization effects. We find that the dielectric constant is dominated by water polarization, even if the oligomer mass fraction exceeds 50%. By a double extrapolation of the MD simulation results to the limit of vanishing water fraction and to the limit of infinite oligomeric chain length, we estimate the orientational contribution to the dielectric constant of the pure polymeric melts. By this procedure, we obtain \u025b = 17 \u00b1 2 for polyglycine and \u025b = 1 \u00b1 0.3 for polyethylene glycol. The large difference is rationalized by polarization correlations of glycine units. Interestingly, we find constant temperature simulations to outperform replica exchange simulations in terms of equilibration speed.<\/jats:p>","DOI":"10.1063\/5.0089397","type":"journal-article","created":{"date-parts":[[2022,5,18]],"date-time":"2022-05-18T18:03:23Z","timestamp":1652897003000},"update-policy":"https:\/\/doi.org\/10.1063\/aip-crossmark-policy-page","source":"Crossref","is-referenced-by-count":10,"title":["Dielectric constant of aqueous solutions of proteins and organic polymers from molecular dynamics simulations"],"prefix":"10.1063","volume":"156","author":[{"ORCID":"https:\/\/orcid.org\/0000-0001-7420-5488","authenticated-orcid":false,"given":"Susanne","family":"Liese","sequence":"first","affiliation":[{"name":"Fachbereich f\u00fcr Physik, Freie Universit\u00e4t Berlin , 14195 Berlin, Germany"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-4250-363X","authenticated-orcid":false,"given":"Alexander","family":"Schlaich","sequence":"additional","affiliation":[{"name":"Fachbereich f\u00fcr Physik, Freie Universit\u00e4t Berlin , 14195 Berlin, Germany"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-0147-0162","authenticated-orcid":false,"given":"Roland R.","family":"Netz","sequence":"additional","affiliation":[{"name":"Fachbereich f\u00fcr Physik, Freie Universit\u00e4t Berlin , 14195 Berlin, Germany"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"317","published-online":{"date-parts":[[2022,6,13]]},"reference":[{"key":"2023081005585644000_c1","doi-asserted-by":"publisher","first-page":"219","DOI":"10.1038\/379219a0","article-title":"Role of hydration and water structure in biological and colloidal interactions","volume":"379","year":"1996","journal-title":"Nature"},{"key":"2023081005585644000_c2","doi-asserted-by":"publisher","first-page":"9057","DOI":"10.1073\/pnas.96.16.9057","article-title":"Water: Foldase activity in catalyzing polypeptide conformational rearrangements","volume":"96","year":"1999","journal-title":"Proc. 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