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• W2045971310 abstract "Direct dynamics simulations are reported for quantum mechanical (QM)/molecular mechanical (MM) trajectories of N-protonated diglycine (gly(2)-H(+)) colliding with chemically modified perfluorinated octanethiolate self-assembled monolayer (SAM) surfaces. The RM1 semiempirical theory is used for the QM component of the trajectories. RM1 activation and reaction energies were compared with those determined from higher-level ab initio theories. Two chemical modifications are considered in which a head group (-COCl or -CHO) is substituted on the terminal carbon of a single chain of the SAM. These surfaces are designated as the COCl-SAM and CHO-SAM, respectively. Fragmentation, peptide reaction with the SAM, and covalent linkage of the peptide or its fragments with the SAM surface are observed. Peptide fragmentation via concerted CH(2)-CO bond breakage is the dominant pathway for both surfaces. HCl formation is the dominant species produced by reaction with the COCl-SAM, while for the CHO-SAM a concerted H-atom transfer from the CHO-SAM to the peptide combined with either a H-atom or radical transfer from the peptide to the surface to form singlet reaction products is the dominant pathway. A strong collision energy dependence is found for the probability of peptide fragmentation, its reactivity, and linkage with the SAM. Surface deposition, i.e., covalent linkage between the surface and the peptide, is compared to recent experimental observations of such bonding by Laskin and co-workers [Phys. Chem. Chem. Phys. 10, 1512 (2008)]. Qualitative differences in reactivity are seen between the COCl-SAM and CHO-SAM showing that chemical identity is important for surface reactivity. The probability of reactive surface deposition, which is most closely analogous to experimental observables, peaks at a value of around 20% for a collision energy of 50 eV." @default.
• W2045971310 created "2016-06-24" @default.
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• W2045971310 date "2011-03-03" @default.
• W2045971310 modified "2023-09-26" @default.
• W2045971310 title "Fragmentation and reactivity in collisions of protonated diglycine with chemically modified perfluorinated alkylthiolate-self-assembled monolayer surfaces" @default.
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• W2045971310 cites W1980007042 @default.
• W2045971310 cites W1980574407 @default.
• W2045971310 cites W1983404355 @default.
• W2045971310 cites W1984139317 @default.
• W2045971310 cites W1984523587 @default.
• W2045971310 cites W1987578689 @default.
• W2045971310 cites W1987684684 @default.
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• W2045971310 cites W1990730929 @default.
• W2045971310 cites W2001224540 @default.
• W2045971310 cites W2003267626 @default.
• W2045971310 cites W2004303971 @default.
• W2045971310 cites W2011974256 @default.
• W2045971310 cites W2012458244 @default.
• W2045971310 cites W2012570733 @default.
• W2045971310 cites W2012861664 @default.
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• W2045971310 cites W2021071169 @default.
• W2045971310 cites W2022950330 @default.
• W2045971310 cites W2027815611 @default.
• W2045971310 cites W2030697575 @default.
• W2045971310 cites W2031425925 @default.
• W2045971310 cites W2033657568 @default.
• W2045971310 cites W2034511790 @default.
• W2045971310 cites W2043325406 @default.
• W2045971310 cites W2048967144 @default.
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• W2045971310 cites W2066106497 @default.
• W2045971310 cites W2066329637 @default.
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• W2045971310 cites W2073488498 @default.
• W2045971310 cites W2074114290 @default.
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• W2045971310 cites W2079675936 @default.
• W2045971310 cites W2080141037 @default.
• W2045971310 cites W2082270008 @default.
• W2045971310 cites W2082804905 @default.
• W2045971310 cites W2084503375 @default.
• W2045971310 cites W2084679004 @default.
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• W2045971310 doi "https://doi.org/10.1063/1.3558736" @default.
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