{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,9,23]],"date-time":"2026-09-23T23:49:53Z","timestamp":1790207393803,"version":"4.1.0"},"reference-count":48,"publisher":"AIP Publishing","issue":"24","content-domain":{"domain":["pubs.aip.org"],"crossmark-restriction":true},"short-container-title":[],"published-print":{"date-parts":[[2008,6,28]]},"abstract":"<jats:p>We present a combined theoretical approach based on analyzing molecular dynamics trajectories (at the nanosecond scale) generated by use of classical polarizable force fields and on quantum calculations to compute averaged hyperfine coupling constants. That method is used to estimate the constant of a prototypical nitroxide: the dimethylnitroxide. The molecule is embedded during the simulations in a cubic box containing about 500 water molecules and the molecular dynamics is generated using periodic conditions. Once the trajectories are achieved, the nitroxide and its first hydration shell molecules are extracted, and the coupling constants are computed by considering the latter aggregates by means of quantum computations. However, all the water molecules of the bulk are also accounted for during those computations by means of the electrostatic potential fitted method. Our results exhibit that in order to predict accurate and reliable coupling constants, one needs to describe carefully the out-of-plane motion of the nitroxide nitrogen and to sample trajectories with a time interval of 400fs at least to generate an uncorrelated large set of nitroxide structures. Compared to Car\u2013Parrinello molecular dynamics techniques, our approach can be used readily to compute hyperfine coupling constants of large systems, such as nitroxides of great size interacting with macromolecules such as proteins or polymers.<\/jats:p>","DOI":"10.1063\/1.2939121","type":"journal-article","created":{"date-parts":[[2008,6,23]],"date-time":"2008-06-23T22:52:27Z","timestamp":1214261547000},"update-policy":"https:\/\/doi.org\/10.1063\/aip-crossmark-policy-page","source":"Crossref","is-referenced-by-count":38,"title":["Prediction of nitroxide hyperfine coupling constants in solution from combined nanosecond scale simulations and quantum computations"],"prefix":"10.1063","volume":"128","author":[{"given":"C\u00e9line","family":"Houriez","sequence":"first","affiliation":[{"name":"Facult\u00e9 des Sciences de Saint-J\u00e9r\u00f4me Case 521 1 UMR 6264 Laboratoire Chimie Provence, Equipe Chimie Th\u00e9orique, , Avenue Escadrille Normandie-Niemen, 13397 Marseille Cedex 20, France"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Nicolas","family":"Ferr\u00e9","sequence":"additional","affiliation":[{"name":"Facult\u00e9 des Sciences de Saint-J\u00e9r\u00f4me Case 521 1 UMR 6264 Laboratoire Chimie Provence, Equipe Chimie Th\u00e9orique, , Avenue Escadrille Normandie-Niemen, 13397 Marseille Cedex 20, France"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Michel","family":"Masella","sequence":"additional","affiliation":[{"name":"Commissariat \u00e0 l\u2019\u00c9nergie Atomique 2 Laboratoire de Chimie du Vivant, Service d\u2019Ing\u00e9nierie Mol\u00e9culaire des Prot\u00e9ines, Institut de Biologie et de Technologies de Saclay, , Centre de Saclay, 91191 Gif-sur-Yvette Cedex, France"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Didier","family":"Siri","sequence":"additional","affiliation":[{"name":"Facult\u00e9 des Sciences de Saint-J\u00e9r\u00f4me Case 521 1 UMR 6264 Laboratoire Chimie Provence, Equipe Chimie Th\u00e9orique, , Avenue Escadrille Normandie-Niemen, 13397 Marseille Cedex 20, France"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"317","published-online":{"date-parts":[[2008,6,23]]},"reference":[{"key":"2023080121025776400_c1","doi-asserted-by":"publisher","first-page":"2275","DOI":"10.1021\/ma9815859","volume":"32","year":"1999","journal-title":"Macromolecules"},{"key":"2023080121025776400_c2","doi-asserted-by":"publisher","first-page":"1088","DOI":"10.1126\/science.2160734","volume":"248","year":"1990","journal-title":"Science"},{"key":"2023080121025776400_c3","doi-asserted-by":"publisher","first-page":"7692","DOI":"10.1021\/bi960482k","volume":"35","year":"1996","journal-title":"Biochemistry"},{"key":"2023080121025776400_c4","doi-asserted-by":"publisher","first-page":"9326","DOI":"10.1021\/ja048554f","volume":"126","year":"2004","journal-title":"J. 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