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dc.contributor.authorMartí Rabassa, Jordi
dc.contributor.authorLu, Huixia
dc.contributor.otherUniversitat Politècnica de Catalunya. Departament de Física
dc.date.accessioned2021-03-16T19:49:47Z
dc.date.available2021-03-16T19:49:47Z
dc.date.issued2021-03-11
dc.identifier.citationMarti, J.; Lu, H. Microscopic interactions of melatonin, serotonin and tryptophan with zwitterionic phospholipid membranes. "International journal of molecular sciences", 11 Març 2021, vol. 22, núm. 6, p. 2842:1-2842:25.
dc.identifier.issn1422-0067
dc.identifier.urihttp://hdl.handle.net/2117/341842
dc.description.abstractThe interactions at the atomic level between small molecules and the main components of cellular plasma membranes are crucial for elucidating the mechanisms allowing for the entrance of such small species inside the cell. We have performed molecular dynamics and metadynamics simu- lations of tryptophan, serotonin, and melatonin at the interface of zwitterionic phospholipid bilayers. In this work, we will review recent computer simulation developments and report microscopic properties, such as the area per lipid and thickness of the membranes, atomic radial distribution functions, angular orientations, and free energy landscapes of small molecule binding to the mem- brane. Cholesterol affects the behaviour of the small molecules, which are mainly buried in the interfacial regions. We have observed a competition between the binding of small molecules to phos- pholipids and cholesterol through lipidic hydrogen-bonds. Free energy barriers that are associated to translational and orientational changes of melatonin have been found to be between 10–20 kJ/mol for distances of 1 nm between melatonin and the center of the membrane. Corresponding barriers for tryptophan and serotonin that are obtained from reversible work methods are of the order of 10 kJ/mol and reveal strong hydrogen bonding between such species and specific phospholipid sites. The diffusion of tryptophan and melatonin is of the order of 10^(-7) cm^2/s for the cholesterol-free and cholesterol-rich setups.
dc.language.isoeng
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.lcshMelatonin
dc.subject.lcshSerotonin
dc.subject.lcshTryptophan
dc.subject.otherMelatonin
dc.subject.otherSerotonin
dc.subject.otherTryptophan
dc.subject.otherPhospholipid membrane
dc.titleMicroscopic interactions of melatonin, serotonin and tryptophan with zwitterionic phospholipid membranes
dc.typeArticle
dc.subject.lemacMelatonina
dc.subject.lemacSerotonina
dc.subject.lemacTriptòfan
dc.contributor.groupUniversitat Politècnica de Catalunya. SIMCON - First-principles approaches to condensed matter physics: quantum effects and complexity
dc.identifier.doi10.3390/ijms22062842
dc.relation.publisherversionhttps://www.mdpi.com/1422-0067/22/6/2842
dc.rights.accessOpen Access
local.identifier.drac30745238
dc.description.versionPostprint (author's final draft)
local.citation.authorMarti, J.; Lu, H.
local.citation.publicationNameInternational journal of molecular sciences
local.citation.volume22
local.citation.number6
local.citation.startingPage2842:1
local.citation.endingPage2842:25


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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