Ir al contenido (pulsa Retorno)

Universitat Politècnica de Catalunya

    • Català
    • Castellano
    • English
    • LoginRegisterLog in (no UPC users)
  • mailContact Us
  • world English 
    • Català
    • Castellano
    • English
  • userLogin   
      LoginRegisterLog in (no UPC users)

UPCommons. Global access to UPC knowledge

58.848 UPC E-Prints
You are here:
View Item 
  •   DSpace Home
  • E-prints
  • Departaments
  • Departament de Física
  • Articles de revista
  • View Item
  •   DSpace Home
  • E-prints
  • Departaments
  • Departament de Física
  • Articles de revista
  • View Item
JavaScript is disabled for your browser. Some features of this site may not work without it.

Binding free energies of small-molecules in phospholipid membranes: aminoacids, serotonin and melatonin

Thumbnail
View/Open
Fitxer acceptat per editorial (375,3Kb)
Share:
 
 
10.1016/j.cplett.2018.10.006
 
  View Usage Statistics
Cita com:
hdl:2117/126323

Show full item record
Lu, HuixiaMés informacióMés informació
Martí Rabassa, JordiMés informacióMés informacióMés informació
Document typeArticle
Defense date2018-10-04
Rights accessOpen Access
Attribution-NonCommercial-NoDerivs 3.0 Spain
Except where otherwise noted, content on this work is licensed under a Creative Commons license : Attribution-NonCommercial-NoDerivs 3.0 Spain
Abstract
Free energy barriers associated to the binding of small-molecules at phospholipid zwitterionic membranes have been computed at 323 K for a variety of species: tryptophan, histidine, tyrosine, serotonin and melatonin bound to a model membrane formed by di-palmitoyl-phosphatidyl-choline lipids inside aqueous sodium chloride solution. We have computed the radial distribution functions of all species for a variety of membrane and water related sites and extracted potentials of mean force through the reversible work theorem. In all cases but histidine, the molecular probes are able to either be fully solvated by water or be embedded into the interface of the membrane. Our results indicate that binding of all species to water corresponds to free energy barriers of heights between 0.2 and 1.75 kcal/mol. Free energy barriers of association of small-molecules to lipid chains range between 0.6 and 3.1 kcal/mol and show different characteristics: all species but histidine are most likely bound to oxygens belonging to the phosphate and to the glycerol groups. Histidine shows a clear preference to be fully solvated by water whereas the aqueous solvation of serotonin is the less likely case of them all. No free permeation through the membrane of any small-molecule has been observed during the time span of the simulation experiments.
CitationLu, H., Marti, J. Binding free energies of small-molecules in phospholipid membranes: aminoacids, serotonin and melatonin. "Chemical physics letters", 4 Octubre 2018, vol. 712, p. 190-195. 
URIhttp://hdl.handle.net/2117/126323
DOI10.1016/j.cplett.2018.10.006
ISSN0009-2614
Publisher versionhttps://www.sciencedirect.com/science/article/abs/pii/S0009261418308169
Collections
  • Departament de Física - Articles de revista [1.867]
  • SIMCON - First-principles approaches to condensed matter physics: quantum effects and complexity - Articles de revista [383]
Share:
 
  View Usage Statistics

Show full item record

FilesDescriptionSizeFormatView
manuscript.pdfFitxer acceptat per editorial375,3KbPDFView/Open

Browse

This CollectionBy Issue DateAuthorsOther contributionsTitlesSubjectsThis repositoryCommunities & CollectionsBy Issue DateAuthorsOther contributionsTitlesSubjects

© UPC Obrir en finestra nova . Servei de Biblioteques, Publicacions i Arxius

info.biblioteques@upc.edu

  • About This Repository
  • Contact Us
  • Send Feedback
  • Inici de la pàgina