The role of proton transfer in surface-induced dissociation

Journal of Physical Chemistry C

Volumn 118, Issue 38, 2014, Pages 22149-22155

  Gregg, Zackary ^a   Ijaz, Waleed ^a   Jannetti, Stephen ^a,b   Barnes, George L ^a  

^a SIENA COLLEGE   (United States)

^b CITY UNIVERSITY OF NEW YORK   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

DISSOCIATION; ENERGY TRANSFER; MASS SPECTROMETRY;

ATOMISTIC SIMULATIONS; COLLISION ENERGIES; FRAGMENTATION EVENTS; KINETIC MODELING; STRONG COLLISIONS; STRONG CORRELATION; SURFACE-INDUCED DISSOCIATION; TRANSFER PATHWAY;

PROTON TRANSFER;

EID: 84907452432     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp507069x     Document Type: Article

References (42)

1. McCormack, A. L.; Somogyi, A.; Dongre, A. R.; Wysocki, V. H. Fragmentation of Protonated Peptides: Surface-Induced Dissociation in Conjunction with a Quantum Mechanical Approach Anal. Chem. 1993, 65, 2859-2872
2. Cooks, R. G.; Ast, T.; Pradeep, T.; Wysocki, V. H. Reactions of Ions with Organic Surfaces Acc. Chem. Res. 1994, 27, 316-323
3. Meot-Ner, M.; Dongré, A. R.; Somogyi, A.; Wysocki, V. H. Thermal Decomposition Kinetics of Protonated Peptides and Peptide Dimers, and Comparison with Surface-Induced Dissociation Rapid Commun. Mass Spectrom. 1995, 9, 829-36
4. Jones, J. L.; Dongré, A. R.; Somogyi, A.; Wysocki, V. H. Sequence Dependence of Peptide Fragmentation Efficiency Curves Determined by Electrospray Ionization/Surface-Induced Dissociation Mass Spectrometry J. Am. Chem. Soc. 1994, 116, 8368-8369
5. Laskin, J.; Denisov, E.; Futrell, J. H. A Comparative Study of Collision-Induced and Surface-Induced Dissociation. 1. Fragmentation of Protonated Dialanine J. Am. Chem. Soc. 2000, 122, 9703-9714
6. Laskin, J.; Futrell, J. H. Surface-Induced Dissociation of Peptide Ions: Kinetics and Dynamics J. Am. Soc. Mass Spectrom. 2003, 14, 1340-1347
7. Laskin, J.; Futrell, J. H. Collisional Activation of Peptide Ions in FT-ICR Mass Spectrometry Mass Spectrom. Rev. 2003, 22, 158-181
8. Dongré, A. R.; Jones, J. L.; Somogyi, A.; Wysocki, V. H. Influence of Peptide Composition, Gas-Phase Basicity, and Chemical Modification on Fragmentation Efficiency: Evidence for the Mobile Proton Model J. Am. Chem. Soc. 1996, 118, 8365-8374
9. Laskin, J.; Bailey, T. H.; Futrell, J. H. Shattering of Peptide Ions on Self-Assembled Monolayer Surfaces J. Am. Chem. Soc. 2003, 125, 1625-1632
10. Laskin, J.; Futrell, J. H. Energy Transfer in Collisions of Peptide Ions with Surfaces J. Chem. Phys. 2003, 119, 3413-3420
11. Laskin, J. Energetics and Dynamics of Fragmentation of Protonated Leucine Enkephalin from Time-and Energy-Resolved Surface-Induced Dissociation Studies J. Phys. Chem. A 2006, 110, 8554-8562
12. Ouyang, Z.; Takáts, Z.; Blake, T. A.; Gologan, B.; Guymon, A. J.; Wiseman, J. M.; Oliver, J. C.; Davisson, V. J.; Cooks, R. G. Preparing Protein Microarrays by Soft-Landing of Mass-Selected Ions Science 2003, 301, 1351-1354
13. Laskin, J.; Wang, P.; Hadjar, O. Soft-Landing of Peptide Ions onto Self-Assembled Monolayer Surfaces: An Overview Phys. Chem. Chem. Phys. 2008, 10, 1079-1090
14. Wang, P.; Hadjar, O.; Gassman, P. L.; Laskin, J. Reactive Landing of Peptide Ions on Self-Assembled Monolayer Surfaces: An Alternative Approach for Covalent Immobilization of Peptides on Surfaces Phys. Chem. Chem. Phys. 2008, 10, 1512-1522
15. Wysocki, V. H.; Tsaprailis, G.; Smith, L. L.; Breci, L. A. Mobile and Localized Protons: A Framework for Understanding Peptide Dissociation J. Mass Spectrom. 2000, 35, 1399-1406
16. Wysocki, V. H.; Cheng, G.; Zhang, Q.; Hermann, K. A.; Beardsley, R. L.; Hilderbrand, A. E. In Principles of Mass Spectrometry Applied to Biomolecules; Laskin, J.; Lifshitz, C., Eds.; John Wiley and Sons: Hoboken, NJ, 2006; Chapter VIII, pp 279-300.
17. Boyd, R.; Somogyi, A. The Mobile Proton Hypothesis in Fragmentation of Protonated Peptides: A Perspective J. Am. Soc. Mass Spectrom. 2010, 21, 1275-1278
18. Paizs, B.; Suhai, S. Fragmentation Pathways of Protonated Peptides Mass Spectrom. Rev. 2005, 24, 508-548
19. Paizs, B.; Csonka, I. P.; Lendvay, G.; Suhai, S. Proton Mobility in Protonated Glycylglycine and N-Formylglycylglycinamide: A Combined Quantum Chemical and RKKM Study Rapid Commun. Mass Spectrom. 2001, 15, 637-650
20. Ijaz, W.; Gregg, Z.; Barnes, G. L. Complex Formation During SID and Its Effect on Proton Mobility J. Phys. Chem. Lett. 2013, 4, 3935-3939
21. Morrison, L.; Somogyi, A.; Wysocki, V. H. The Influence Glutamic Acid in Protonated B3→b2 Formation from VGEIG and Related Analogs Int. J. Mass Spectrom. 2012, 325, 139-149
22. Somogyi, A.; Harrison, A. G.; Paizs, B. Using Gas-Phase Guest-Host Chemistry to Probe the Structures of B Ions of Peptides J. Am. Soc. Mass Spectrom. 2012, 23, 2055-2058
23. Park, K.; Deb, B.; Song, K.; Hase, W. L. Importance of Shattering Fragmentation in the Surface-Induced Dissociation of Protonated Octaglycine J. Am. Soc. Mass Spectrom. 2009, 20, 939-948
24. Park, K.; Song, K.; Hase, W. L. An Ab Initio Direct Dynamics Simulation of Protonated Glycine Surface-Induced Dissociation Int. J. Mass Spectrom. 2007, 265, 326-336
25. Wang, Y.; Hase, W. L.; Song, K. Direct Dynamics Study of N-Protonated Diglycine Surface-Induced Dissociation. Influence of Collision Energy J. Am. Soc. Mass Spectrom. 2003, 14, 1402-1412
26. +Collisions with Hydrogenated Surfaces J. Chem. Phys. 2003, 118, 2893-2902
27. Meroueh, S. O.; Wang, Y.; Hase, W. L. Direct Dynamics Simulations of Collision-and Surface-Induced Dissociation of N-Protonated Glycine. Shattering Fragmentation J. Phys. Chem. A 2002, 106, 9983-9992
28. Barnes, G. L.; Young, K.; Yang, L.; Hase, W. L. Fragmentation and Reactivity in Collisions of Protonated Diglycine with Chemically Modified Perfluorinated Alkylthiolate-Self-Assembled Monolayer Surfaces J. Chem. Phys. 2011, 134, 094106
29. Yang, L.; Mazyar, O. A.; Lourderaj, U.; Wang, J.; Rodgers, M. T.; Martinez-Núñez, E.; Addepalli, S. V.; Hase, W. L. Chemical Dynamics Simulations of Energy Transfer in Collisions of Protonated Peptide Ions with a Perfluorinated Alkylthiol Self-Assembled Monolayer Surface J. Phys. Chem. C 2008, 112, 9377-9386
30. Barnes, G. L.; Hase, W. L. Energy Transfer, Unfolding, and Fragmentation Dynamics in Collisions of N-Protonated Octaglycine with an H-SAM Surface J. Am. Chem. Soc. 2009, 131, 17185-17193
31. Bolton, K.; Hase, W. L.; Peslherbe, G. H. In Modern Methods for Multidimensional Dynamics Computations in Chemistry; Thompson, D. L., Ed.; World Scientific: Singapore, 1998; pp 143-189.
32. Sun, L.; Hase, W. L. Born-Oppenheimer Direct Dynamics Classical Trajectory Simulations Rev. Comput. Chem. 2003, 19, 79-146
33. Warshel, A.; Levitt, M. Theoretical Studies of Enzymic Reactions: Dielectric, Electrostatic and Steric Stabilization of the Carbonium Ion in the Reaction of Lysozyme J. Mol. Biol. 1976, 103, 227-249
34. Rocha, G. B.; Freire, R. O.; Simas, A. M.; Stewart, J. J. P. RM1: A Reparameterization of AM1 for H, C, N, O, P, S, F, Cl, Br, and I J. Comput. Chem. 2006, 27, 1101-1111
35. Schlier, C.; Seiter, A. High-Order Symplectic Integration: An Assessment Comput. Phys. Commun. 2000, 130, 176-189
36. Hu, X.; Hase, W. L.; Pirraglia, T. Vectorization of the General Monte Carlo Classical Trajectory Program VENUS J. Comput. Chem. 1991, 12, 1014-1024
37. Hase, W. L.; Duchovic, R. J.; Hu, X.; Komornicki, A.; Lim, K. F.; Lu, D. H.; Peslherbe, G. H.; Swamy, K. N.; Vande Linde, S. R.; Varandas, A. VENUS96: A General Chemical Dynamics Computer Program Quant. Chem. Prog. Exch. (QCPE) Bull. 1996, 16, 671
38. Stewart, J. J. P.; Fiedler, L.; Zhang, P.; Zheng, J.; Rossi, I.; Hu, W.-P.; Lynch, G. C.; Liu, Y.-P.; Chuang, Y.-Y.; Pu, J. MOPAC, Version 5.016nm; University of Minnesota: Minneapolis, MN, 2010.
39. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Scalmani, G.; Barone, V.; Mennucci, B.; Petersson, G. A.; Nakatsuji, H.; Caricato, M.; Li, X.; Hratchian, H. P.; Izmaylov, A. F.; Bloino, J.; Zheng, G.; Sonnenberg, J. L.; Hada, M.; Ehara, M.; Toyota, K.; Fukuda, R.; Hasegawa, J.; Ishida, M.; Nakajima, T.; Honda, Y.; Kitao, O.; Nakai, H.; Vreven, T.; Montgomery, J. A., Jr.; Peralta, J. E.; Ogliaro, F.; Bearpark, M.; Heyd, J. J.; Brothers, E.; Kudin, K. N.; Staroverov, V. N.; Kobayashi, R.; Normand, J.; Raghavachari, K.; Rendell, A.; Burant, J. C.; Iyengar, S. S.; Tomasi, J.; Cossi, M.; Rega, N.; Millam, J. M.; Klene, M.; Knox, J. E.; Cross, J. B.; Bakken, V.; Adamo, C.; Jaramillo, J.; Gomperts, R.; Stratmann, R. E.; Yazyev, O.; Austin, A. J.; Cammi, R.; Pomelli, C.; Ochterski, J. W.; Martin, R. L.; Morokuma, K.; Zakrzewski, V. G.; Voth, G. A.; Salvador, P.; Dannenberg, J. J.; Dapprich, S.; Daniels, A. D.; Farkas, O.; Foresman, J. B.; Ortiz, J. V.; Cioslowski, J.; Fox, D. J. Gaussian 09, Revision D.01; Gaussian, Inc.: Wallingford, CT, 2009.
40. Stewart, J. J. P. MOPAC2012, Version 14.139M; Stewart Computational Chemistry: Colorado Springs, CO, 2012; web: HTTP://openmopac.net.
41. Maia, J. D. C.; Urquiza Carvalho, G. A.; Mangueira, C. P.; Santana, S. R.; Cabral, L. A. F.; Rocha, G. B. GPU Linear Algebra Libraries and GPGPU Programming for Accelerating MOPAC Semiempirical Quantum Chemistry Calculations J. Chem. Theory Comput. 2012, 8, 3072-3081
42. Schlag, E. W.; Selzle, H. L.; Schanen, P.; Weinkauf, R.; Levine, R. D. Dissociation Kinetics of Peptide Ions J. Phys. Chem. A 2006, 110, 8497-8500