Energy transfer, unfolding, and fragmentation dynamics in collisions of N-protonated octaglycine with an H-SAM surface

Journal of the American Chemical Society
George L Barnes, William L Hase

Abstract

Results are reported for PM3 and RM1 QM+MM direct dynamics simulations of collisions of N-protonated octaglycine (gly(8)-H(+)) with an octanethiol self-assembled monolayer (H-SAM) surface. Detailed analyses of the energy transfer, fragmentation, and conformational changes induced by the collisions are described. Extensive comparisons are made between the simulations and previously reported experimental studies. Good agreement between the two semiempirical methods is found regarding energy transfer, while differences are seen for their fragmentation time scales. Trajectories were calculated for 8 ps with collision energies from 5 to 110 eV and incident angles of 0 degrees and 45 degrees. A linear relationship is found between the collision energy and key parameters of the final internal energy distributions of both gly(8)-H(+) and the H-SAM. In general wider distributions are seen for the H-SAM than for the peptide ion. An incident angle of 45 degrees leads to more energy transfer to the peptide, with wider distributions. The average percentage energy transfer to gly(8)-H(+) is nearly independent of the collision energy, while the average percentage transfer to the surface increases with collision energy. For normal incidence, w...Continue Reading

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Citations

Sep 8, 2010·Physical Chemistry Chemical Physics : PCCP·Qichi HuJulia Laskin
Aug 18, 2012·The Analyst·Guido VerbeckBarbara Walton
Apr 17, 2015·Mass Spectrometry Reviews·Grant E JohnsonJulia Laskin
Jul 29, 2016·The Journal of Physical Chemistry Letters·Subha PratiharWilliam L Hase
Sep 28, 2016·The Journal of Physical Chemistry. a·Zahra HomayoonWilliam L Hase
Jan 25, 2017·Journal of the American Chemical Society·Subha PratiharWilliam L Hase
Jul 28, 2015·Physical Chemistry Chemical Physics : PCCP·S PratiharW L Hase
Jul 25, 2018·Physical Chemistry Chemical Physics : PCCP·Veronica MacalusoWilliam L Hase
Nov 7, 2019·Journal of the American Society for Mass Spectrometry·Andrea CarràSilvia Balbo
Dec 6, 2018·Molecules : a Journal of Synthetic Chemistry and Natural Product Chemistry·Saulo A VázquezEmilio Martinez-Nunez
Mar 24, 2020·Journal of the American Society for Mass Spectrometry·Kenneth Lucas, George L Barnes
Aug 23, 2018·The Journal of Physical Chemistry. B·Danielle FredericksonGeorge L Barnes
May 2, 2014·The Journal of Physical Chemistry. B·Subha PratiharWilliam L Hase
Mar 13, 2018·The Journal of Physical Chemistry Letters·Swapnil C KohaleWilliam L Hase
Oct 23, 2021·Journal of the American Society for Mass Spectrometry·Kenneth LucasGeorge L Barnes
Nov 3, 2021·Chemical Reviews·Dalton T SnyderVicki H Wysocki

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