{"id":1767,"date":"2019-06-05T08:06:45","date_gmt":"2019-06-05T08:06:45","guid":{"rendered":"http:\/\/grupodeespectroscopia.es\/MW\/?p=1767"},"modified":"2019-06-05T08:07:57","modified_gmt":"2019-06-05T08:07:57","slug":"our-research-about-conformational-behavior-of-d-lyxose-accepted-in-the-journal-of-physical-chemistry-letters","status":"publish","type":"post","link":"https:\/\/grupodeespectroscopia.es\/MW\/our-research-about-conformational-behavior-of-d-lyxose-accepted-in-the-journal-of-physical-chemistry-letters\/","title":{"rendered":"Our research about Conformational Behavior of D-Lyxose accepted in The Journal of Physical Chemistry Letters"},"content":{"rendered":"<p>Understanding the conformational preferences of carbohydrates is crucial to explain the interactions with their biological targets and to improve their use as therapeutic agents. We present experimental data resolving the conformational landscape of the monosaccharide <span class=\"smallcaps smallerCapital\">d<\/span>-lyxose, for which quantum mechanical (QM) calculations offer model-dependent results. This study compares the structural preferences in the gas phase, determined by rotational spectroscopy, with those in solution, resolved by nuclear magnetic resonance (NMR) and molecular dynamics (MD) simulations. In contrast to QM calculations, <span class=\"smallcaps smallerCapital\">d<\/span>-lyxose adopts only pyranose forms in the gas phase, with the \u03b1-anomer exhibiting both the <sup>4<\/sup>C<sub>1<\/sub> and <sup>1<\/sup>C<sub>4<\/sub> chairs (60:40). The predominantly populated \u03b2-anomer shows the <sup>4<\/sup>C<sub>1<\/sub> form exclusively, as determined experimentally by isotopic substitution. In aqueous solution, the pyranose forms are also dominant. However, in contrast to the gas phase, the \u03b1-anomer as <sup>1<\/sup>C<sub>4<\/sub> chair is the most populated, and its solvation is more effective than for the \u03b2 derivative. Markedly, the main conformers found in the gas phase and solution are characterized by the lack of the stabilizing anomeric effect. From a mechanistic perspective, both rotational spectroscopy and solid-state nuclear magnetic resonance (NMR) corroborate that \u03b1\u202f&#x2194;\u202f\u03b2 or furanose\u202f&#x2194;\u202fpyranose interconversions are prevented in the gas phase. Combining microwave (MW) and NMR results provides a powerful method for unraveling the water role in the conformational preferences of challenging molecules, such as flexible monosaccharides.<br \/>\n<img decoding=\"async\" loading=\"lazy\" src=\"http:\/\/grupodeespectroscopia.es\/MW\/wp-content\/uploads\/2019\/06\/Fig1_v2.jpg\" alt=\"\" width=\"3662\" height=\"1850\" class=\"aligncenter size-full wp-image-1768\" srcset=\"https:\/\/grupodeespectroscopia.es\/MW\/wp-content\/uploads\/2019\/06\/Fig1_v2.jpg 3662w, https:\/\/grupodeespectroscopia.es\/MW\/wp-content\/uploads\/2019\/06\/Fig1_v2-300x152.jpg 300w, https:\/\/grupodeespectroscopia.es\/MW\/wp-content\/uploads\/2019\/06\/Fig1_v2-768x388.jpg 768w, https:\/\/grupodeespectroscopia.es\/MW\/wp-content\/uploads\/2019\/06\/Fig1_v2-1024x517.jpg 1024w\" sizes=\"(max-width: 3662px) 100vw, 3662px\" \/><br \/>\nThe paper has been accepted by <em><strong>The Journal of Physical Chemistry Letters<\/strong><\/em><\/p>\n","protected":false},"excerpt":{"rendered":"<p>Understanding the conformational preferences of carbohydrates is crucial to explain the interactions with their biological targets and to improve their use as therapeutic agents. We present experimental data resolving the conformational landscape of the monosaccharide d-lyxose, for which quantum mechanical (QM) calculations offer model-dependent results. This study compares the structural preferences in the gas phase, &hellip;<\/p>\n","protected":false},"author":1,"featured_media":1768,"comment_status":"open","ping_status":"open","sticky":false,"template":"","format":"standard","meta":[],"categories":[1],"tags":[],"acf":[],"aioseo_notices":[],"_links":{"self":[{"href":"https:\/\/grupodeespectroscopia.es\/MW\/wp-json\/wp\/v2\/posts\/1767"}],"collection":[{"href":"https:\/\/grupodeespectroscopia.es\/MW\/wp-json\/wp\/v2\/posts"}],"about":[{"href":"https:\/\/grupodeespectroscopia.es\/MW\/wp-json\/wp\/v2\/types\/post"}],"author":[{"embeddable":true,"href":"https:\/\/grupodeespectroscopia.es\/MW\/wp-json\/wp\/v2\/users\/1"}],"replies":[{"embeddable":true,"href":"https:\/\/grupodeespectroscopia.es\/MW\/wp-json\/wp\/v2\/comments?post=1767"}],"version-history":[{"count":2,"href":"https:\/\/grupodeespectroscopia.es\/MW\/wp-json\/wp\/v2\/posts\/1767\/revisions"}],"predecessor-version":[{"id":1770,"href":"https:\/\/grupodeespectroscopia.es\/MW\/wp-json\/wp\/v2\/posts\/1767\/revisions\/1770"}],"wp:featuredmedia":[{"embeddable":true,"href":"https:\/\/grupodeespectroscopia.es\/MW\/wp-json\/wp\/v2\/media\/1768"}],"wp:attachment":[{"href":"https:\/\/grupodeespectroscopia.es\/MW\/wp-json\/wp\/v2\/media?parent=1767"}],"wp:term":[{"taxonomy":"category","embeddable":true,"href":"https:\/\/grupodeespectroscopia.es\/MW\/wp-json\/wp\/v2\/categories?post=1767"},{"taxonomy":"post_tag","embeddable":true,"href":"https:\/\/grupodeespectroscopia.es\/MW\/wp-json\/wp\/v2\/tags?post=1767"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}