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Guanidinium Pairing Facilitates Membrane Translocation
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SYSNO ASEP 0458668 Document Type J - Journal Article R&D Document Type Journal Article Subsidiary J Článek ve WOS Title Guanidinium Pairing Facilitates Membrane Translocation Author(s) Allolio, Christoph (UOCHB-X) ORCID
Baxová, Katarína (UOCHB-X)
Vazdar, M. (HR)
Jungwirth, Pavel (UOCHB-X) RID, ORCIDSource Title Journal of Physical Chemistry B. - : American Chemical Society - ISSN 1520-6106
Roč. 120, č. 1 (2016), s. 143-153Number of pages 11 s. Language eng - English Country US - United States Keywords ab initio molecular dynamics ; guanidinium ; like charge pairing ; membrane Subject RIV CF - Physical ; Theoretical Chemistry R&D Projects GA13-06181S GA ČR - Czech Science Foundation (CSF) Institutional support UOCHB-X - RVO:61388963 UT WOS 000368561900016 EID SCOPUS 84955271467 DOI 10.1021/acs.jpcb.5b10404 Annotation 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. Workplace Institute of Organic Chemistry and Biochemistry Contact asep@uochb.cas.cz ; Kateřina Šperková, Tel.: 232 002 584 ; Jana Procházková, Tel.: 220 183 418 Year of Publishing 2017
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