Naslov
Guanidinium Pairing Facilitates Membrane Translocation

Autori
Allolio, Christoph ; Baxova, Katarina ; Vazdar, Mario ; Jungwirth, Pavel

Izvornik
The journal of physical chemistry. B, Condensed matter, materials, surfaces, interfaces & biophysical (1520-6106) 120 (2016), 1; 143-153

Vrsta, podvrsta i kategorija rada
Radovi u časopisima, članak, znanstveni

Ključne riječi
guanidinium pairing ; ion speci c eff ects ; cell penetrating peptides ; ab initio molecular dynamics

Sažetak
Ab initio free energy calculations of guanidinium pairing in aqueous solution con- rm the counterintuitive conjecture that the like- charge ion pair is thermodynamically stable. Transferring the guanidinium pair to the inside of a POPC lipid bilayer, like- charge ion pairing is found to occur also inside the membrane defect. It is found to contribute to the nonadditivity of ion transfer, thereby facilitating the presence of ions inside the bilayer. The e ect is quanti ed by free energy decomposition and compari- son with ammonium ions, which do not form a stable pair. The presence of two charges inside the center of the bilayer leads to the formation of a pore. Potential consequences for cell penetrating peptides and ion conduction are drawn.

Izvorni jezik
Engleski

Znanstvena područja
Kemija

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