JPS-publications

Structures of Biomolecules in the gas phase

-JPSGroup-

Recent publications of the JPSimons group:

2008

Probing the glycosidic linkage; secondary structures in the gas phase, J.P.Simons, E.C.Stanca-Kaposta, E.J.Cocinero, B.Liu, B.G.Davis, D.P.Gamblin and R.T.Kroemer, Comments on Atomic, Molecular and Optical Physics, 2008, in press.
Conformational choice and selectivity in singly and multiply hydrated monosaccharides in the gas phase, Emilio J. Cocinero, E. Cristina Stanca-Kaposta, Eoin M. Scanlan, David P. Gamblin, Benjamin G. Davis and John P. Simons, Chemistry: A European Journal , in press.
Solvent Interactions and Conformational Choice in a Core N-Glycan Segment: Gas Phase Conformation of the Central, Branching Trimannose Unit and its Singly Hydrated Complex , E. Cristina Stanca-Kaposta, David P. Gamblin, Emilio J. Cocinero, Jann Frey, Romano T. Kroemer, Benjamin G. Davis, Antony J. Fairbanks and John P. Simons, J. Am. Chem. Soc., in press.
Vibrational Spectroscopy and Conformational Structure of Protonated Polyalanine Peptides Isolated in the Gas Phase, Timothy D. Vaden, Tjalling S. J. A. de Boer, John P. Simons, Lavina C. Snoek, Sandor Suhai, and Bela Paizs, J. Phys. Chem. A, 112, 4608-4616 [link].
Intramolecular Interactions in Protonated Peptides: H +PheGlyGly and H +GlyGlyPhe, Timothy D. Vaden, Tjalling S. J. A. de Boer, John P. Simons, and Lavina C. Snoek, Phys. Chem. Chem. Phys., 10: 1443-1447 (2008) [link]

2007

Carbohydrate molecular recognition: a spectroscopic investigation of carbohydrate–aromatic interactions, E. Cristina Stanca-Kaposta, David P. Gamblin, James Screen, Bo Liu, Lavina C. Snoek, Benjamin G. Davis and John P. Simons, Phys. Chem. Chem. Phys., 9: 4444 - 4451 (2007) [link]
Infrared spectral signatures of aromatic-sugar complexes: probing carbohydrate-protein interactions, J. Screen, E. C. Stanca-Kaposta, D. P. Gamblin, B. Liu, N. A. Macleod, L. C. Snoek , B. G. Davis and J. P. Simons, Angew. Chem. Intl. Ed., 46: 3644-3648 (2007) [link]
Infrared spectroscopy and Structure of Photochemically Protonated Biomolecules in the Gas Phase: a Noradrenaline Analogue, Lysine and Alanyl Alanine, T. D. Vaden, T. S. J. A. de Boer, N. A. Macleod, E. M. Marzluff, J. P. Simons and L. C. Snoek, Phys. Chem. Chem. Phys., 46: 2549-2555 (2007) [link]

2006

Infrared photodissociation spectroscopy of protonated neurotransmitters in the gas phase, N.A. Macleod and J. P. Simons, Mol. Phys., 104: 3317-3328 (2006) [link]
Carbohydrate amino acids: the intrinsic conformational preference for a beta-turn type structure in a carbopeptoid building block, Rebecca A. Jockusch, Francis O. Talbot, Paul S. Rogers, Michela I. Simone, George W. J. Fleet, and John P. Simons, J. Am. Chem. Soc. 128: 16771-16777 (2006) [link]
From the gas phase to aqueous solution: Vibrational spectroscopy, Raman optical activity and conformational structure of carbohydrates. Neil A. Macleod, Christian Johannessen, Lutz Hecht, Laurence D. Barron, John P. Simons, International Journal of Mass Spectrometry 253(1): 193-200 (2006)

[link]
Building up key segments of N-glycans in the gas phase: Intrinsic structural preferences of the alpha(1,3) and alpha(1,6) dimannosides. P. Çarçabal, I. Hünig, D. P. Gamblin, B. Liu, R. A. Jockusch, R. T. Kroemer, L. C. Snoek,A. J. Fairbanks, B. G. Davis, J.P. Simons, J. Am. Chem. Soc. 128(6): 1976-1981 (2006) [link]
Spectral signatures and structural motifs in solated and hydrated monosaccharides: phenyl alpha and beta-L-fucopyranoside. P. Çarçabal, T. Patsias, I. Hünig, B. Liu, C. Kaposta, L.C. Snoek, D. P. Gamblin, B. G. Davis, J. P. Simons, Phys. Chem. Chem. Phys. 8(1): 129-136 (2006) [link]

2005

Sugars in the gas phase. Spectroscopy, conformation, hydration, co-operativity and selectivity. J. P. Simons, R. A. Jockusch, P. Çarçabal, I. Hünig, R. T. Kroemer, N. A. Macleod, L.C. Snoek, Int. Rev. Phys. Chem. 24(3-4): 489-531 (2005) [link]
Hydrogen bonding and co-operativity in isolated and hydrated sugars: mannose, galactose, glucose and lactose. P. Çarçabal, R.A. Jockusch, I. Hünig, L.C. Snoek, R.T. Kroemer, I. Compagnon, J. Oomens, J.P. Simons, J. Am. Chem. Soc. 127(32): 11414-11425 (2005) [link]
Adding water to sugar: A spectroscopic and computational study of alpha- and beta-phenylxyloside in the gas phase. I. Hünig, A. J. Painter, R. A. Jockusch, P. Çarçabal, E. M. Marzluff, L. C. Snoek, D. P. Gamblin, B. G. Davis, J. P. Simons, Phys. Chem. Chem. Phys. 7: 2474 (2005). [link]
Infrared Fingerprint Spectroscopy and Theoretical Studies of Potassium Ion Tagged Amino Acids and Peptides in the Gas Phase N.C. Polfer, B. Paizs, L.C. Snoek, I. Compagnon, S. Suhai, , G. Meijer, G. von Helden, J. Oomens, J. Am. Chem. Soc. 127(23): 8571 (2005). [link]
A computational and experimental study of the gas-phase conformers of Adrenaline. P. Çarçabal, L.C. Snoek, T. Van Mourik, Mol. Phys., 103(11-12): 1633 (2005). [link]
Structure, electronic circular dichroism and Raman optical activity in the gas phase and in solution: a computational and experimental investigation. N. A. MacLeod, P. Butz, Guy H. Grant, Christopher M. Baker, George E. Tranter, Phys. Chem. Chem. Phys. 7(7): 1432 (2005). [link]

2004

Gas-phase structure and conformation of the glycosidase and ceramide glycotransferase inhibitor N-benzyl deoxyjirimycin. R. A. Jockusch , F. O. Talbot , N. Asano , G. W. Fleet and J. P. Simons, Phys. Chem. Chem. Phys. 6(23): 5283 (2004). [link]
Hydrated complexes of Tryptophan: ion-dip infrared spectroscopy in the "molecular fingerprint" region, 100-2000 cm^-1. P. Çarçabal, R. T. Kroemer, L. C. Snoek, J. P. Simons, J. M. Bakker, I. Compagnon, G. von Helden, G. Meijer, Phys. Chem. Chem. Phys. 6: 4546 (2004). [link]
Editorial: Bio active Molecules in the gas phase, J. P. Simons, Phys. Chem. Chem. Phys. 6: E2 (2004).
Alanyl side-chain folding in phenylalanine: conformational assignments through ultra-violet rotational band contour analysis, Y. Lee, J. Jung, B. Kim, P. Butz, R. T. Kroemer, L. C. Snoek, and J. P. Simons, J. Phys. Chem. A 108: 69 (2004). [link]
Conformational preferences in model antiviral compounds: a spectroscopic and computational study of phenyl urea and 1,3-diphenylurea, R. Emery, N. A. Macleod, L. C. Snoek and J. P. Simons, Phys. Chem. Chem. Phys 6: 2816 (2004) - published as a 'Hot article' [link]
Probing the Glycosidic Linkage: UV and IR Ion-Dip Spectroscopy of a Lactoside, R. A. Jockusch, R. T. Kroemer, F. O. Talbot, L. C. Snoek, P. Çarçabal, J. P. Simons, M. Havenith, J. M. Bakker, I. Compagnon, G. Meijer and G. von Helden., J. Amer. Chem Soc. 126, 5709 (2004). [link]
Beta-blocker conformations in the gas phase: 2-phenoxyethylamine, its hydrated clusters and 3-phenoxy propanolamine, N. A. Macleod and J. P. Simons, Phys. Chem. Chem. Phys. 6: 2878 (2004). [link]
Neurotransmitters in the gas phase: infrared spectroscopy and structure of protonated ethanolamine, Neil A. Macleod and John P. Simons, Phys. Chem. Chem. Phys. 6: 2821 (2004) - published as a 'Hot article' [link]
Electronic circular dichroism spectroscopy of 1-(R)-phenylethanol: the 'Sector Rule' revisited and an exploration of solvent effects, N. A. Macleod, P. Butz, J. P. Simons, G. H. Grant, C. M. Baker and G. E. Tranter, Isr. J. Chem., 44: 27 (2004). [link]

2003

Hydrated sugars in the gas phase: Spectroscopy and conformation of singly hydrated phenyl beta-D-glucopyranoside, R.A. Jockusch, R.T. Kroemer, F.O. Talbot and J.P. Simons, J. Phys. Chem. A 107 (49): 10725 (2003).
Neurotransmitters in the gas phase: hydrated noradrenaline, L.C. Snoek, T. van Mourik P. Çarçabal, and J.P. Simons, PCCP, 5, 4519 (2003).
Hydration of neurotransmitters: a computational and spectroscopic study of a Noradrenaline analogue, 2-amino-1-phenylethanol (APE), N.A. Macleod, E.G. Robertson and J.P. Simons, 2003, Mol. Phys., 101 (14), 2199, (2003).
Neurotransmitters in the gas phase: a computational and spectroscopic study of noradrenaline, L.C. Snoek, T. van Mourik and J.P. Simons, Mol. Phys. 101, (9), 1239 (2003).
Reflections on the centenary of the Faraday Society, J.P. Simons, PCCP, 5 (13): I-I (2003)
Getting into shape? The interaction of molecules of biological interest with molecules of water: from simplicity to complexity, J.P. Simons, Comptes Rendus Chimie, 6 (1): 17-31 (2003).
Sugars in the Gas Phase (2): the spectroscopy and structure of jet-cooled phenyl b-D-galactopyranoside, R. A. Jockusch, F.O. Talbot and J. P. Simons, Phys. Chem. Chem. Phys., 5, 1502-1507, (2003).
Protonated neurotransmitters in the gas phase: clusters of 2-aminoethanol with phenol, N. A. Macleod and J. P. Simons, Phys. Chem. Chem. Phys., 5, 1123-1129 (2003).

2002

Conformation, structure and molecular solvation: a spectroscopic and computational study of 2-phenoxyethanol and its singly and multiply hydrated clusters, N. A. Macleod and J. P. Simons, Chem. Phys., 283, 221 (2002).
Molecular conformation in the gas phase and in solution, P. Butz, G. E. Tranter and J. P. Simons, Phys. Chem. Comm., 5 (14), 91–93 (2002).
Sugars in the Gas Phase: the Spectroscopy and Structure of Jet-Cooled Phenyl b-D-Glucopyranoside, F. O. Talbot and J. P. Simons, Phys. Chem. Chem. Phys., 4, 3562-3565 (2002).
Infrared Ion Dip and Ultraviolet Spectroscopy of 4-Phenyl Imidazole, its tautomer, 5-Phenyl Imidazole, and its Multiply Hydrated Clusters, F. O. Talbot and J. P. Simons, Eur. Phys. J. D, 20, 389-398 (2002).
Hydration of neurotransmitters: a spectroscopic and computational study of ephedrine and its diastereoisomer pseudoephedrine, P. Butz, R. T. Kroemer, N. A. Macleod, and J. P. Simons, Phys. Chem. Chem. Phys., 4, 3566-3574 (2002).
A spectroscopic and computational exploration of tryptophan–water, L. C. Snoek , R. T. Kroemer, and J. P. Simons, Phys. Chem. Chem. Phys., 4, 2130 (2002).

2001

(Invited Article) Getting into shape: conformational and supramolecular landscapes in small biomolecules and their hydrated clusters, E. G. Robertson and J. P. Simons, Phys. Chem. Chem. Phys., 3, 1-18 (2001).
Conformational landscapes in amino acids: infrared and ultraviolet ion dip spectroscopy of tryptophan, L. C. Snoek, R. T. Kroemer, M. R. Hockridge and J. P. Simons, Phys. Chem. Chem. Phys., 3, 1819-1826 (2001).
Conformational preferences of neurotransmitters: Ephedrine and its diastereoisomer, pseudoephedrine, P. Butz, R. T. Kroemer, N. A. Macleod and J. P. Simons, J. Phys. Chem. A, 105, 544-551 (2001).
Conformational preferences of neurotransmitters: norephedrine and the adrenaline analogue, 2-methylamino 1-phenyl ethanol, P. Butz, R. T. Kroemer, N. A. Macleod, E. G. Robertson and J. P. Simons, J. Phys. Chem. A, 105, 1050-1056 (2001).
IR-UV ion depletion and fluorescence spectroscopy of 2-phenylacetamide clusters: hydration of a primary amide, E. G. Robertson, M. R. Hockridge, P. D. Jelfs and J. P. Simons, Phys. Chem. Chem. Phys., 3, 786-795 (2001).
Energetics of the gas phase hydrates of trans-formanilide: a microscopic approach to the hydration sites of the peptide bond, M. Mons, I. Dimicoli, B. Tardivel, F. Piuzzi, E. G. Robertson and J. P. Simons, J. Phys. Chem. A, 105, 969-973 (2001).
The S1-S0 electronic transitions of 4- and 5-phenyl imidazole in the gas phase, M. R. Hockridge, E. G. Robertson, J. P. Simons, D. R. Borst, T. M. Korter and D. W. Pratt, Chem. Phys. Letters, 344, 31-38 (2001).

2000

IR-UV ion-dip spectroscopy of N-benzyl formamide clusters: stepwise hydration of a model peptide, E. G. Robertson, M. R. Hockridge, P. Jelfs and J. P. Simons, J. Phys. Chem. A, 104, 11714-11724 (2000).
Conformational landscapes in amino acids: infrared and ultraviolet ion-dip spectroscopy of phenylalanine in the gas phase, L. C. Snoek, E. G. Robertson, R. T. Kroemer and J. P. Simons, Chem. Phys. Lett., 321, 49-56 (2000).
Intra- and intermolecular p-type hydrogen bonding in aryl alcohols: UV and IR-UV ion-dip spectroscopy, M. Mons, E. G. Robertson and J. P. Simons, J. Phys. Chem. A, 104, 1430-1437 (2000).

1999

Infrared ion-dip spectroscopy of a noradrenaline analogue: hydrogen bonding in 2-amino-1-phenylethanol and its singly hydrated complex, R. G. Graham, R. T. Kroemer, M. Mons, E. G. Robertson, L. C. Snoek and J. P. Simons, J. Phys. Chem. A, 103, 9706-9711 (1999).
Conformations of 2-phenyl ethanol and its singly hydrated complexes: UV-UV and IR-UV ion-dip spectroscopy, M. Mons, E. G. Robertson, L. C. Snoek and J. P. Simons, Chem. Phys. Letters, 1999, 310, 423-432 (1999).
Molecular and supra-molecular structures of N-phenyl formamide and its hydrated clusters, J. A. Dickinson, M. R. Hockridge, E. G. Robertson and J. P. Simons, J. Phys. Chem. A, 103, 6938-6949 (1999).
Ion-dip spectroscopy and structure of 5-phenyl imidazole, 4-phenyl imidazole and its 1:1 hydrate, M. R. Hockridge, E. G. Robertson and J. P. Simons, Chem. Phys. Letters, 302, 538-548 (1999).
Conformational landscapes in flexible organic molecules: 4-hydroxy phenyl ethanol (p-tyrosol) and its singly hydrated complex, M. R. Hockridge, S. M. Knight, E. G. Robertson, J. P. Simons, J. McCombie and M. Walker, Phys. Chem. Chem. Phys., 1, 407-413 (1999).

Last updated 07/09/07 by eck