{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2025,10,19]],"date-time":"2025-10-19T05:50:55Z","timestamp":1760853055455},"reference-count":32,"publisher":"Wiley","issue":"2","license":[{"start":{"date-parts":[[2004,9,7]],"date-time":"2004-09-07T00:00:00Z","timestamp":1094515200000},"content-version":"vor","delay-in-days":3871,"URL":"http:\/\/onlinelibrary.wiley.com\/termsAndConditions#vor"}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["J Comput Chem"],"published-print":{"date-parts":[[1994,2]]},"abstract":"<jats:title>Abstract<\/jats:title><jats:p>An algorithm is described for refining the populations of a set of multiple\u2010solution conformers using experimental nuclear Overhauser effects (nOes). The method is based upon representing the effective relaxation matrix for the set of interconverting proposed conformers as a linear combination of relaxation matrices (LCORMs) due to each conformer. The conformer population derivative of the nOe is derived from a Taylor series expression for the calculated nOe. This derivative may then be used in a standard nonlinear least\u2010squares refinement procedure. The LCORM nOe procedure is tested using a monosaccharide system, 1\u2010<jats:italic>O<\/jats:italic>\u2010methyl\u2010\u03b1\u2010<jats:sc>L<\/jats:sc>\u2010iduronate, that is known to exhibit conformational variability. The measured nOes for this system are used to refine the populations of a set of three static conformers, namely, the <jats:sup>1<\/jats:sup>C<jats:sub>4<\/jats:sub>, <jats:sup>4<\/jats:sup>C<jats:sub>1<\/jats:sub>, and <jats:sup>2<\/jats:sup>S<jats:sub>0<\/jats:sub> ring conformers. The populations thus derived are compared to those previously obtained using nuclear magnetic resonance proton\u2010proton coupling constant information. Two possible extensions to the method are discussed: The first uses combined nOe and coupling constant data while the second removes the restrictions that the conformers used for fitting be rigid entities. \u00a9 1994 by John Wiley &amp; Sons, Inc.<\/jats:p>","DOI":"10.1002\/jcc.540150206","type":"journal-article","created":{"date-parts":[[2005,1,2]],"date-time":"2005-01-02T01:04:18Z","timestamp":1104627858000},"page":"155-161","source":"Crossref","is-referenced-by-count":11,"title":["Rationalizing nuclear overhauser effect data for compounds adopting multiple\u2010solution conformations"],"prefix":"10.1002","volume":"15","author":[{"given":"Mark J.","family":"Forster","sequence":"first","affiliation":[]},{"given":"Barbara","family":"Mulloy","sequence":"additional","affiliation":[]}],"member":"311","published-online":{"date-parts":[[2004,9,7]]},"reference":[{"key":"e_1_2_1_2_2","doi-asserted-by":"publisher","DOI":"10.1016\/B978-0-12-520650-1.50012-4"},{"key":"e_1_2_1_3_2","volume-title":"The Nuclear Overhauser Effect in Structural and Conformational Analysis","author":"Neuhaus D.","year":"1989"},{"key":"e_1_2_1_4_2","volume-title":"Principles of Nuclear Magnetic Resonance in One and Two Dimensions","author":"Ernst R. 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