Guanidinium Pairing Facilitates Membrane Translocation

0458668 - ÚOCHB 2017 RIV US eng J - Článek v odborném periodiku
Allolio, Christoph - Baxová, Katarína - Vazdar, M. - Jungwirth, Pavel
Guanidinium Pairing Facilitates Membrane Translocation.
Journal of Physical Chemistry B. Roč. 120, č. 1 (2016), s. 143-153. ISSN 1520-6106. E-ISSN 1520-5207
Grant CEP: GA ČR GA13-06181S
Institucionální podpora: RVO:61388963
Klíčová slova: ab initio molecular dynamics * guanidinium * like charge pairing * membrane
Kód oboru RIV: CF - Fyzikální chemie a teoretická chemie
Impakt faktor: 3.177, rok: 2016

Ab initio free energy calculations of guanidinium pairing in aqueous solution confirm 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 effect is quantified by free energy decomposition and comparison 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.
Trvalý link: http://hdl.handle.net/11104/0258911