Search Results - "Barnes, Loïc"

Anomeric memory of the glycosidic bond upon fragmentation and its consequences for carbohydrate sequencing by Schindler, Baptiste, Barnes, Loïc, Renois, Gina, Gray, Christopher, Chambert, Stéphane, Fort, Sébastien, Flitsch, Sabine, Loison, Claire, Allouche, Abdul-Rahman, Compagnon, Isabelle

“…Deciphering the carbohydrate alphabet is problematic due to its unique complexity among biomolecules. Strikingly, routine sequencing technologies—which are…”
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Online Separation and Identification of Isomers Using Infrared Multiple Photon Dissociation Ion Spectroscopy Coupled to Liquid Chromatography: Application to the Analysis of Disaccharides Regio-Isomers and Monosaccharide Anomers by Schindler, Baptiste, Laloy-Borgna, Gabrielle, Barnes, Loïc, Allouche, Abdul-Rahman, Bouju, Elodie, Dugas, Vincent, Demesmay, Claire, Compagnon, Isabelle

“…The vast array of molecular isomerisms which form the complex molecular structure of carbohydrates is the foundation of their biological versatility but defies…”
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Ion spectroscopy of heterogeneous mixtures: IRMPD and DFT analysis of anomers and conformers of monosaccharides by Barnes, Loïc, Allouche, Abdul-Rahman, Chambert, Stephane, Schindler, Baptiste, Compagnon, Isabelle

“…The gas phase IR spectra of three protonated hexosamines are measured in the 3 μm range using IRMPD spectroscopy and compared with DFT simulation of the IR…”
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TDDFT Assessment of Functionals for Optical 0–0 Transitions in Small Radicals by Barnes, Loïc, Abdul-Al, Saleh, Allouche, Abdul-Rahman

“…Using LR-TDDFT, we calculated the 0–0 energies of 15 small radicals for which the experimental values in gas phase are available. We used 17 functionals. It…”
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Conformational preferences of protonated N-acetylated hexosamines probed by InfraRed Multiple Photon Dissociation (IRMPD) spectroscopy and ab initio calculations by Barnes, Loïc, Schindler, Baptiste, Chambert, Stéphane, Allouche, Abdul-Rahman, Compagnon, Isabelle

“…[Display omitted] •First IRMPD study of protonated N-acetyl hexosamines.•Disambiguation of HexNAc isomers, which could not be resolved by MS or MS/MS…”
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Anharmonic simulations of the vibrational spectrum of sulfated compounds: application to the glycosaminoglycan fragment glucosamine 6-sulfate by Barnes, Loïc, Schindler, Baptiste, Allouche, Abdul-Rahman, Simon, Daniel, Chambert, Stéphane, Oomens, Jos, Compagnon, Isabelle

“…Mid-infrared spectroscopy coupled with mass spectrometry is an appealing tool for the sequencing and structural elucidation of functional modifications in…”
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MS/IR, a new MS-based hyphenated method for analysis of hexuronic acid epimers in glycosaminoglycans by Schindler, Baptiste, Renois-Predelus, Gina, Bagdadi, Nassiba, Melizi, Sihem, Barnes, Loïc, Chambert, Stéphane, Allouche, Abdul-Rahman, Compagnon, Isabelle

“…We report an original MS-based hyphenated method for the elucidation of the epimerization in GAG fragments. It consists of measuring simultaneously the MS/MS…”
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Fast and accurate hybrid QM//MM approach for computing anharmonic corrections to vibrational frequencies by Barnes, Loïc, Schindler, Baptiste, Compagnon, Isabelle, Allouche, Abdul-Rahman

“…We have developed and tested a new time-effective and accurate hybrid QM//MM generalized second-order vibrational perturbation theory (GVPT2) approach. In this…”
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IRMPD Spectroscopy Sheds New (Infrared) Light on the Sulfate Pattern of Carbohydrates by Schindler, B, Barnes, L, Gray, C. J, Chambert, S, Flitsch, S. L, Oomens, J, Daniel, R, Allouche, A. R, Compagnon, I

“…IR spectroscopy of gas-phase ions is proposed to resolve positional isomers of sulfated carbohydrates. Mass spectrometric fingerprints and gas-phase…”
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iGVPT2 : an interface to computational chemistry packages for anharmonic corrections to vibrational frequencies by Barnes, Loïc, Schindler, Baptiste, Compagnon, Isabelle, Allouche, Abdul-Rahman

“…iGVPT2 is a program for computing anharmonic corrections to vibration frequencies, based on force field expansion of the potential energy surface in normal…”
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