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http://hdl.handle.net/10773/20100
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DC Field | Value | Language |
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dc.contributor.author | Costa, Paulo J. | pt |
dc.contributor.author | Marques, Igor | pt |
dc.contributor.author | Felix, Vitor | pt |
dc.date.accessioned | 2017-12-07T19:35:29Z | - |
dc.date.issued | 2014 | pt |
dc.identifier.issn | 0005-2736 | pt |
dc.identifier.uri | http://hdl.handle.net/10773/20100 | - |
dc.description.abstract | The ability of a calix[4]arene derivative (CX-1), bearing four protonated -N-3(+) groups located in the upper rim and aliphatic tails in the lower rim, to interact with a 1,2-dioleoyl-sn-glycero-3-phosphocholine (DOPC) model bilayer and promote transmembrane chloride transport was investigated by molecular dynamics (MD) simulations. Unconstrained MD simulations show that the interaction of CX-1 with DOPC occurs via the -N-3(+) groups, which are able to establish electrostatic interactions and multiple hydrogen bonds with the DOPC phosphate groups, while the aliphatic tails point towards the water phase (when CX-1 starts from the water phase) or to the membrane (when CX-1 is initially positioned within the bilayer). The interaction does not induce any relevant perturbation on the biophysical properties of the bilayer system (area per lipid, thickness, and hydration) apart from a systematic increase in the order parameter of the C2 carbon atom of the sn-1 lipid tail, meaning that the bilayer conserves its integrity. Since total internalization of CX-1 was not observed in the unconstrained MD time-scale, constant velocity steered molecular dynamics (SMD) simulations were performed in order to simulate the CX-1 permeation across the bilayer. At pulling velocities lower than 0.0075 nm ps(-1), chloride transport was observed. The Potential of Mean Force (PMF), calculated with the weighted histogram analysis method, indicates a barrier of ca. 58 kJ mol(-1) for this mobile carrier to cross the membrane. (C) 2013 Elsevier B.V. All rights reserved. | pt |
dc.language.iso | eng | pt |
dc.publisher | ELSEVIER SCIENCE BV | pt |
dc.relation | info:eu-repo/grantAgreement/FCT/5876-PPCDTI/101022/PT | pt |
dc.relation | info:eu-repo/grantAgreement/FCT/COMPETE/132936/PT | pt |
dc.rights | restrictedAccess | por |
dc.subject | MOLECULAR-DYNAMICS SIMULATIONS | pt |
dc.subject | AMBER FORCE-FIELD | pt |
dc.subject | LIPID-BILAYERS | pt |
dc.subject | COMPUTER-SIMULATIONS | pt |
dc.subject | DIOLEOYLPHOSPHATIDYLCHOLINE BILAYERS | pt |
dc.subject | PHOSPHOLIPID-BILAYERS | pt |
dc.subject | MEMBRANE | pt |
dc.subject | CALIXARENES | pt |
dc.subject | ARGININE | pt |
dc.subject | BEHAVIOR | pt |
dc.title | Interaction of a calix[4]arene derivative with a DOPC bilayer: Biomolecular simulations towards chloride transport | pt |
dc.type | article | pt |
dc.peerreviewed | yes | pt |
ua.distribution | international | pt |
degois.publication.firstPage | 890 | pt |
degois.publication.issue | 3 | pt |
degois.publication.lastPage | 901 | pt |
degois.publication.title | BIOCHIMICA ET BIOPHYSICA ACTA-BIOMEMBRANES | pt |
degois.publication.volume | 1838 | pt |
dc.date.embargo | 10000-01-01 | - |
dc.relation.publisherversion | 10.1016/j.bbamem.2013.11.021 | pt |
dc.identifier.doi | 10.1016/j.bbamem.2013.11.021 | pt |
Appears in Collections: | CICECO - Artigos |
Files in This Item:
File | Description | Size | Format | |
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Interaction of a calix[4]arene derivative with a DOPC bilayer Biomolecular simulations towards chloride transport_10.1016j.bbamem.2013.11.021.pdf | 2.28 MB | Adobe PDF |
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