Abi, T. G.; Taraphder, Srabani
Proton transfer reactions in carbon nanotubes endohedrally functionalized with selected polar amino acid sidechains
CHEMICAL PHYSICS, 405:107-116, SEP 11 2012

We use the empirical-valence-bond (EVB) theory to investigate intramolecular proton transfer reactions between a selected set of polar amino acid sidechains and hydroxyl groups suspended inside carbon nanotubes to model the effect of hydrophobic confinement on the energetics of proton transfer involving (i) translocation of an excess protonic charge (with protonated histidine sidechain as donor) and (ii) transformation of a neutral reactant state to a charge-separated product state (with sidechains of Asp, Glu, Ser and Thr as donor). In both the cases, confinement in hydrophobic medium is found to change the associated free energies compared to their respective values in the bulk solution phase. Presence of stable hydrogen bonding within the pore is found to have a significant effect on both free energies of reaction and activation and thus governs the thermodynamic and kinetic feasibilities of these intramolecular reactions in hydrophobic confinement. (C) 2012 Elsevier B. V. All rights reserved.

DOI:10.1016/j.chemphys.2012.06.014

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