Research Topics
| Bela PaizsSummaryAffiliation: German Cancer Research Center Country: Germany Publications
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Detail Information
Publications
Rearrangement pathways of the a (4) ion of protonated YGGFL characterized by IR spectroscopy and modelingBela Paizs
Computational Proteomics Group, German Cancer Research Center DKFZ, Im Neuenheimer Feld 580, 69120, Heidelberg, Germany
J Am Soc Mass Spectrom 23:664-75. 2012..Phys. Chem. A 2008, 112, 1286). Additionally, the calculated cross-sections for the rearranged structures indicate these correspond to the most abundant (and previously unassigned) feature in Clemmer's work...
Ring inversion barrier of diazepam and derivatives: An ab initio studyB Paizs
Institute of Chemistry, Chemical Research Center, Hungarian Academy of Sciences, P O Box 17, 1525 Budapest, Hungary
Chirality 11:651-8. 1999..In the cases of diazepam and N(1)-desmethyldiazepam, the calculated minimum energy path of the ring inversion is asymmetric contrary to the fact that the terminals (M and P conformers) are equienergetic...- Towards understanding the tandem mass spectra of protonated oligopeptides. 1: mechanism of amide bond cleavageBela Paizs
Department of Molecular Biophysics, German Cancer Research Center, Heidelberg, Germany
J Am Soc Mass Spectrom 15:103-13. 2004.... - Theoretical study of the main fragmentation pathways for protonated glycylglycineB Paizs
Department of Molecular Biophysics, German Cancer Research Center, Im Neuenheimer Feld 280, D 69120 Heidelberg, Germany
Rapid Commun Mass Spectrom 15:651-63. 2001..Instead, in a two-step process, CO and NHCH2 are formed leading to neutral products energetically more favored than aziridinone. The available experimental data reevaluated in the present paper lend support to the 'a1-y1' pathway... - Proton mobility in protonated glycylglycine and N-formylglycylglycinamide: a combined quantum chemical and RKKM studyB Paizs
Department of Molecular Biophysics, German Cancer Research Center, Im Neuenheimer Feld 280, D 69120 Heidelberg, Germany
Rapid Commun Mass Spectrom 15:637-50. 2001.... - Proton-driven amide bond-cleavage pathways of gas-phase peptide ions lacking mobile protonsBenjamin J Bythell
Department of Molecular Biophysics, Im Neuenheimer Feld 580, German Cancer Research Center, 69120 Heidelberg, Germany
J Am Chem Soc 131:14057-65. 2009..These mechanisms offer an explanation for the formation of b and y ions from peptide ions with sequestered ionizing protons which are routinely fragmented in large-scale proteomics experiments... - Fragmentation of doubly-protonated Pro-His-Xaa tripeptides: formation of b(2)(2+) ionsMichaela Knapp-Mohammady
Department of Molecular Biophysics, German Cancer Research Center DKFZ, Heidelberg, Germany
J Am Soc Mass Spectrom 20:2135-43. 2009..Our calculations indicate the b(2)(2+) ion population is dominated by the oxazolone and/or fused ring isomers... - Effect of the His residue on the cyclization of b ionsBenjamin J Bythell
Computational Proteomics Group, German Cancer Research Center DKFZ, Heidelberg, Germany
J Am Soc Mass Spectrom 21:1352-63. 2010..For both b(4) and b(5) the energetically most favored structure is a macrocyclic isomer protonated at the His side chain... - Structure and reactivity of a(n) and a(n) peptide fragments investigated using isotope labeling, tandem mass spectrometry, and density functional theory calculationsBenjamin J Bythell
Department of Molecular Biophysics, German Cancer Research Center, Heidelberg, Germany
J Am Soc Mass Spectrom 19:1788-98. 2008..cannot account for the labeling data. In addition, a new rearrangement pathway is presented for a(4)-CO ions that effectively transfers the former C-terminal amino acid residue to the N-terminus... - Modeling of the gas-phase ion chemistry of protonated arginineIstván Pál Csonka
Department of Molecular Biophysics, German Cancer Research Center, Im Neuenheimer Feld 280, D 69120 Heidelberg, Germany
J Mass Spectrom 39:1025-35. 2004..Overall, reactions involved in the ammonia loss from protonated arginine can be considered as an S(N)1 substitution on the central zeta-carbon of the guanidine group... - Gas-phase structure and fragmentation pathways of singly protonated peptides with N-terminal arginineBenjamin J Bythell
Computational Proteomics Group, German Cancer Research Center, Im Neuenheimer Feld 580, D 69120 Heidelberg, Germany
J Phys Chem B 114:15092-105. 2010..Somogyi, A.; Paizs, B. J. Am. Chem. Soc. 2009, 131, 14057-14065.). In addition to these findings we also report on the mechanisms for the formation of the b(1) ion, neutral loss (H(2)O, NH(3), guanidine) fragment ions, and the d(3) ion... - Towards understanding the tandem mass spectra of protonated oligopeptides. 2: The proline effect in collision-induced dissociation of protonated Ala-Ala-Xxx-Pro-Ala (Xxx = Ala, Ser, Leu, Val, Phe, and Trp)Christian Bleiholder
Department of Molecular Biophysics, German Cancer Research Center DKFZ, Heidelberg, Germany
J Am Soc Mass Spectrom 22:1032-9. 2011..As the proton affinity of the oxazolone fragment increases, the y(2)/b(3) abundance ratio decreases... - Experimental and theoretical investigation of the main fragmentation pathways of protonated H-Gly-Gly-Sar-OH and H-Gly-Sar-Sar-OHBela Paizs
Department of Molecular Biophysics, German Cancer Research Center, Heidelberg, Germany
J Am Soc Mass Spectrom 14:1454-69. 2003..Theoretical modeling and analysis of the main fragmentation pathways indicate that the majority of the b2 and y1 ions of protonated H-Gly-Gly-Sar-OH and the b2 ions of H-Gly-Sar-Sar-OH are formed on the b2-y1 pathway... - Infrared spectroscopy of fragments from doubly protonated tryptic peptidesBenjamin J Bythell
Department of Molecular Biophysics, German Cancer Research Center, Im Neuenheimer Feld 580, Heidelberg, Germany
Chemphyschem 10:883-5. 2009..IR spectroscopy experiments and DFT calculations performed on model b(2) ions show that peptides producing Class I spectra form protonated oxazolone ions (see figure) and not protonated diketopiperazines as proposed elsewhere... - Structure of [M + H - H(2)O](+) from protonated tetraglycine revealed by tandem mass spectrometry and IRMPD spectroscopyBenjamin J Bythell
Computational Proteomics Group, German Cancer Research Center, Heidelberg, Germany
J Phys Chem A 114:5076-82. 2010..Additionally, transition structure calculations and comparison of theoretical and experimental spectra of the [M + H - H(2)O - 29](+) peak also support this proposal... - Cyclization and rearrangement reactions of a(n) fragment ions of protonated peptidesBenjamin J Bythell
Computational Proteomics Group, German Cancer Research Center, Im Neuenheimer Feld 580, 69120 Heidelberg, Germany
J Am Chem Soc 132:14766-79. 2010..The implications this potentially has for peptide sequencing are also discussed... - Combined quantum chemical and RRKM modeling of the main fragmentation pathways of protonated GGG. II. Formation of b(2), y(1), and y(2) ionsBela Paizs
Department of Molecular Biophysics, Deutsches Krebsforschungszentrum, Im Neuenheimer Feld 280, D 69120 Heidelberg, Germany
Rapid Commun Mass Spectrom 16:375-89. 2002..Org. Mass. Spectrom. 1994; 29: 354). The calculated energetics indicates that both y(1) and b(2) ions are formed with no reverse activation barrier on the "b(x)-y(z)" pathway... - What is the structure of b(2) ions generated from doubly protonated tryptic peptides?Benjamin J Bythell
Department of Molecular Biophysics, German Cancer Research Center DKFZ, Heidelberg, Germany
J Am Soc Mass Spectrom 20:618-24. 2009..Namely, that CID of doubly protonated YIGSR, YGGFLR, and YIYGSFK produce Class I product ion spectra, yet the b(2) fragment is shown to have the traditional oxazolone structure... - Sequence-scrambling fragmentation pathways of protonated peptidesChristian Bleiholder
Department of Molecular Biophysics, Im Neuenheimer Feld 580, German Cancer Research Center, 69120 Heidelberg, Germany
J Am Chem Soc 130:17774-89. 2008.... - Fragmentation pathways of protonated peptidesBela Paizs
Department of Molecular Biophysics, German Cancer Research Center, Im Neuenheimer Feld 580, D 69120 Heidelberg, Germany
Mass Spectrom Rev 24:508-48. 2005..Evidence proving semi-quantitative predictability of some of the ion intensity relationships (IIRs) of the MS/MS spectra of protonated peptides is presented...