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

Author:
Barnes, George L., Podczerwinski, Amanda
Source:
The Journal of Physical Chemistry C 2017 v.121 no.27 pp. 14628-14635
ISSN:
1932-7455
Subject:
binding sites, lysine, nitrogen, peptides
Abstract:
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.
Agid:
5764415