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dc.contributor.authorMartí Rabassa, Jordi
dc.contributor.authorLu, Huixia
dc.contributor.otherUniversitat Politècnica de Catalunya. Departament de Física
dc.date.accessioned2017-06-12T15:26:54Z
dc.date.available2017-06-12T15:26:54Z
dc.date.issued2017-06-09
dc.identifier.citationMarti, J., Lu, H. Molecular dynamics of di-palmitoyl-phosphatidyl-choline biomembranes in ionic solution: adsorption of the precursor neurotransmitter tryptophan. "Procedia computer science", 9 Juny 2017, vol. 108, núm. C, p. 1242-1250.
dc.identifier.issn1877-0509
dc.identifier.urihttp://hdl.handle.net/2117/105364
dc.description.abstractMicroscopic structure of a fully hydrated di-palmytoil-phosphatidyl-choline lipid bilayer membrane in the liquid-crystalline phase has been analyzed with all-atom molecular dynamics simulations based on the recently parameterized CHARMM36 force field. Within the membrane, a single molecule of the a-aminoacid tryptophan (precursor of important neurotransmitters such as serotonin and melatonin) has been embedded and its structure and binding sites to water and lipids have been explored. In addition, properties such as radial distribution functions, hydrogen-bonding, energy and pressure profiles and the potentials of mean force of water-tryptophan and lipid-tryptophan have been evaluated. It has been observed that tryptophan usually has a tendency to place itself close to the lipid headgroups but that it can be fully hydrated during short time intervals of the order of a few nanoseconds. This would indicate that, for tryptophan, both hydrophobic forces as well as the attraction to polar sites of the lipids play a significant role in the definition of its structure and binding states.
dc.format.extent9 p.
dc.language.isoeng
dc.publisherElsevier
dc.rightsAttribution-NonCommercial-NoDerivs 3.0 Spain
dc.rights.urihttp://creativecommons.org/licenses/by-nc-nd/3.0/es/
dc.subjectÀrees temàtiques de la UPC::Física
dc.subject.lcshMembranes (Biology)
dc.subject.lcshTryptophan
dc.subject.lcshNeurotransmitters
dc.subject.otherBiomembranes
dc.subject.otherDPPC
dc.subject.othertryptophan
dc.subject.otherneurotransmitter
dc.subject.otherionic aqueous solution
dc.titleMolecular dynamics of di-palmitoyl-phosphatidyl-choline biomembranes in ionic solution: adsorption of the precursor neurotransmitter tryptophan
dc.typeArticle
dc.subject.lemacMembranes (Biologia)
dc.subject.lemacTriptòfan
dc.subject.lemacNeurotransmissors
dc.contributor.groupUniversitat Politècnica de Catalunya. SIMCON - Grup de Recerca de Simulació per Ordinador en Matèria Condensada
dc.identifier.doi10.1016/j.procs.2017.05.141
dc.relation.publisherversionhttp://www.sciencedirect.com/science/article/pii/S1877050917307123
dc.rights.accessOpen Access
drac.iddocument21088174
dc.description.versionPostprint (author's final draft)
upcommons.citation.authorMarti, J., Lu, H.
upcommons.citation.publishedtrue
upcommons.citation.publicationNameProcedia computer science
upcommons.citation.volume108
upcommons.citation.numberC
upcommons.citation.startingPage1242
upcommons.citation.endingPage1250


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Except where otherwise noted, content on this work is licensed under a Creative Commons license: Attribution-NonCommercial-NoDerivs 3.0 Spain