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10.1021/acs.joc.5c00471 http://scihub22266oqcxt.onion/10.1021/acs.joc.5c00471 40590101!ä!40590101 Deprecated: Implicit conversion from float 213.6 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Deprecated: Implicit conversion from float 213.6 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Deprecated: Implicit conversion from float 213.6 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Deprecated: Implicit conversion from float 213.6 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Deprecated: Implicit conversion from float 213.6 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Deprecated: Implicit conversion from float 247.2 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Warning: imagejpeg(C:\Inetpub\vhosts\kidney.de\httpdocs\phplern\40590101.jpg): Failed to open stream: No such file or directory in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 117       J+Org+Chem 2025 ; ä (ä): ä Nephropedia Template TP {{tp|p=40590101|t=2025. Modeling Binding Selectivity of Xylene Isomers in Resorcin 4 arene-Based Organo- and Metallo-Cavitands |pdf=|usr=}}{{40590101}} gab.com Text Modeling Binding Selectivity of Xylene Isomers in Resorcin 4 arene-Based Organo- and Metallo-Cavitands JO: J Org Chem http://www.kidney.de/pget.php?&tw=1&pmid=40590101 #FOAvip Binding of xylene isomers to two resorcin[4]arene-based water-soluble cavitands, one fully organic and one with palladium bridges, is investigated by means of a combination of molecular dynamics simulations and quantum chemical calculations. Experimentally, the metallo-cavitand binds all three isomers but shows a preference for p-xylene, while the organo-cavitand prefers o-xylene and shows no affinity for p-xylene. The cavitands are first characterized and compared in aqueous solution in the absence of guests using classical molecular dynamics simulations. This is followed by a study of the dynamics of the various host-guest complexes. Finally, density functional theory is used to calculate the relative binding free energies. The molecular dynamics simulations show that both host and guest exhibit extensive motions in the complexed state, and the density functional theory calculations yield accurate results on the relative binding free energies. Twit Text FOAVip Modeling Binding Selectivity of Xylene Isomers in Resorcin 4 arene-Based Organo- and Metallo-Cavitands ????J Org Chem http://www.kidney.de/pget.php?&tw=1&pmid=40590101 #FOAvip Twit Text # Free Paper on # # # # # LINK http://www.kidney.de/pget.php?&tw=1&pmid=40590101 #FOAvip English Wikipedia <ref>{{Cite pmid|40590101}}</ref> Modeling Binding Selectivity of Xylene Isomers in Resorcin 4 arene-Based Organo- and Metallo-Cavitands #MMPMID40590101 Norjmaa G; Yu Y; Rebek J Jr; Himo F J Org Chem 2025[Jul]; ä (ä): ä PMID40590101show ga Binding of xylene isomers to two resorcin[4]arene-based water-soluble cavitands, one fully organic and one with palladium bridges, is investigated by means of a combination of molecular dynamics simulations and quantum chemical calculations. Experimentally, the metallo-cavitand binds all three isomers but shows a preference for p-xylene, while the organo-cavitand prefers o-xylene and shows no affinity for p-xylene. The cavitands are first characterized and compared in aqueous solution in the absence of guests using classical molecular dynamics simulations. This is followed by a study of the dynamics of the various host-guest complexes. Finally, density functional theory is used to calculate the relative binding free energies. The molecular dynamics simulations show that both host and guest exhibit extensive motions in the complexed state, and the density functional theory calculations yield accurate results on the relative binding free energies. äModeling Binding Selectivity of Xylene Isomers in Resorcin 4 arene-Bas(epmc).pdf DeepDyve Pubget Overpricing