Mostra el registre d'ítem simple

dc.contributor.authorBusch, Sebastian
dc.contributor.authorPardo Soto, Luis Carlos
dc.contributor.authorO'Dell, William B.
dc.contributor.authorBruce, Chrystal D.
dc.contributor.authorLorenz, Christian D.
dc.contributor.authorMcLain, Sylvia E.
dc.contributor.otherUniversitat Politècnica de Catalunya. Departament de Física i Enginyeria Nuclear
dc.date.accessioned2014-01-27T16:07:17Z
dc.date.created2013-12-28
dc.date.issued2013-12-28
dc.identifier.citationBusch, S. [et al.]. On the structure of water and chloride ion interactions with a peptide backbone in solution. "Physical chemistry chemical physics", 28 Desembre 2013, vol. 15, núm. 48, p. 21023-21033.
dc.identifier.issn1463-9076
dc.identifier.urihttp://hdl.handle.net/2117/21386
dc.description.abstractThe arrangement of water and chloride ions around a model peptide (glycyl-L-prolyl-glycine-NH2) was investigated using Molecular Dynamics (MD) simulations and complementary Empirical Potential Structure Refinement (EPSR) simulations which adapt the modelled structure to reproduce experimentally measured neutron diffraction data. The results are in good qualitative agreement and show a common picture for all hydrogen-containing amine and amide groups: namely that there are two common chloride interactions observed – a direct contact between Cl and peptide backbone and a water-mediated interaction. The geometry of this mediation depends on the distance between chloride and nitrogen and hints towards two distinct modes of interaction between water and the ion, either along one of the O–H bonds or along the water dipole.
dc.format.extent11 p.
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::Enginyeria química::Química física
dc.subjectÀrees temàtiques de la UPC::Desenvolupament humà i sostenible::Enginyeria ambiental::Tractament de l'aigua
dc.subject.lcshIons
dc.titleOn the structure of water and chloride ion interactions with a peptide backbone in solution
dc.typeArticle
dc.subject.lemacIons
dc.contributor.groupUniversitat Politècnica de Catalunya. GCM - Grup de Caracterització de Materials
dc.identifier.doi10.1039/c3cp53831a
dc.relation.publisherversionhttp://pubs.rsc.org/en/Content/ArticleLanding/2013/CP/c3cp53831a
dc.rights.accessRestricted access - publisher's policy
local.identifier.drac12966089
dc.description.versionPostprint (published version)
dc.date.lift10000-01-01
local.citation.authorBusch, S.; Pardo, L.; O'Dell, W.; Bruce, C.; Lorenz, C.; McLain, S.
local.citation.publicationNamePhysical chemistry chemical physics
local.citation.volume15
local.citation.number48
local.citation.startingPage21023
local.citation.endingPage21033


Fitxers d'aquest items

Imatge en miniatura

Aquest ítem apareix a les col·leccions següents

Mostra el registre d'ítem simple