Journal of Physical Chemistry C
Journal of Physical Chemistry C
5 years ago

Simulating the Effect of Charge State on Reactive Landing of a Cyclic Tetrapeptide on Chemically Modified Alkylthiolate Self-Assembled Monolayer Surfaces

Simulating the Effect of Charge State on Reactive Landing of a Cyclic Tetrapeptide on Chemically Modified Alkylthiolate Self-Assembled Monolayer Surfaces
George L. Barnes, Amanda Podczerwinski
Previous simulations have provided insight into reactive landing (RL) of protonated peptides on chemically modified organic self-assembled monolayer (SAM) surfaces. However, they have been limited to small diglycine peptides with a single binding site on the surface. Here we present results of QM/MM direct dynamics simulations of c(-GGKG-), a small cyclic, lysine-containing peptide in both a protonated and deprotonated state colliding with a surface that includes nine binding sites. We find that when the peptide is deprotonated, RL efficiency is increased and preferential to the nitrogen of the lysine side chain. Qualitatively similar RL efficiency is seen in the present study and the experimental work of Laskin and co-workers.

Publisher URL: http://dx.doi.org/10.1021/acs.jpcc.7b03478

DOI: 10.1021/acs.jpcc.7b03478

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