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

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… (More)
DOI: 10.1021/ja904925p

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