First principles study of alkali-tyrosine complexes: Alkali solvation and redox properties

Publication type:
Journal article
Metadata:
Autoren
  • Francesca Costanzo
  • Marialore Sulpizi
  • Raffaele Guido Della Valle
  • Michiel Sprik
Autoren-URL
https://www.webofscience.com/api/gateway?GWVersion=2&SrcApp=fis-test-1&SrcAuth=WosAPI&KeyUT=WOS:000257502800004&DestLinkType=FullRecord&DestApp=WOS_CPL
DOI
10.1021/ct8000415
eISSN
1549-9626
Externe Identifier
  • Clarivate Analytics Document Solution ID: 324FJ
  • PubMed Identifier: 26636358
ISSN
1549-9618
Ausgabe der Veröffentlichung
7
Zeitschrift
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
Paginierung
1049 - 1056
Datum der Veröffentlichung
2008
Status
Published
Titel
First principles study of alkali-tyrosine complexes: Alkali solvation and redox properties
Sub types
  • Article
Ausgabe der Zeitschrift
4

Data source: Web of Science (Lite)

Other metadata sources:
Autoren
  • Francesca Costanzo
  • Marialore Sulpizi
  • Raffaele Guido Della Valle
  • Michiel Sprik
DOI
10.1021/ct8000415
eISSN
1549-9626
ISSN
1549-9618
Ausgabe der Veröffentlichung
7
Zeitschrift
Journal of Chemical Theory and Computation
Sprache
en
Online publication date
2008
Paginierung
1049 - 1056
Datum der Veröffentlichung
2008
Status
Published
Herausgeber
American Chemical Society (ACS)
Herausgeber URL
http://dx.doi.org/10.1021/ct8000415
Datum der Datenerfassung
2023
Titel
First Principles Study of Alkali−Tyrosine Complexes: Alkali Solvation and Redox Properties
Ausgabe der Zeitschrift
4

Data source: Crossref

Abstract
The oxidation of alkali-tyrosinate to radical alkali-tyrosine in aqueous solution is studied using ab initio Car-Parrinello molecular dynamics (CPMD). The aim is to investigate the cation-π interactions between alkali cations M and the aromatic ring of tyrosine, in gas phase and in aqueous solution, using the influence of the cation M on the reaction M(+)(Tyr(-)) → M(+)(Tyr(∗)) + e(-) as a probe. To this end, we calculate the redox potential and the reorganization free energy using a CPMD-based method derived from the Marcus theory of electron transfer. We discuss the redox properties of Tyr, Na(+)(Tyr), and K(+)(Tyr), in reduced and oxidized states, by analyzing selected interatomic distances, coordination numbers, and charge populations. Our results confirm the known inversion in the relative stabilities of Na(+)(Tyr) and K(+)(Tyr) in going from gas phase to solution and point to a stronger cation-π affinity of K(+) in solution.
Addresses
  • Dipartimento di Chimica Fisica e Inorganica and INSTM-UdR Bologna, Universita di Bologna, Viale Risorgimento 4, I-40136 Bologna, Italy, and, Department of Chemistry, University of Cambridge, Lensfield Road, CB2 1EW Cambridge, U.K.
Autoren
  • Francesca Costanzo
  • Marialore Sulpizi
  • Raffaele Guido Della Valle
  • Michiel Sprik
DOI
10.1021/ct8000415
eISSN
1549-9626
Externe Identifier
  • PubMed Identifier: 26636358
Open access
false
ISSN
1549-9618
Ausgabe der Veröffentlichung
7
Zeitschrift
Journal of chemical theory and computation
Sprache
eng
Medium
Print
Paginierung
1049 - 1056
Datum der Veröffentlichung
2008
Status
Published
Datum der Datenerfassung
2015
Titel
First Principles Study of Alkali-Tyrosine Complexes: Alkali Solvation and Redox Properties.
Sub types
  • Journal Article
Ausgabe der Zeitschrift
4

Data source: Europe PubMed Central

Abstract
The oxidation of alkali-tyrosinate to radical alkali-tyrosine in aqueous solution is studied using ab initio Car-Parrinello molecular dynamics (CPMD). The aim is to investigate the cation-π interactions between alkali cations M and the aromatic ring of tyrosine, in gas phase and in aqueous solution, using the influence of the cation M on the reaction M(+)(Tyr(-)) → M(+)(Tyr(∗)) + e(-) as a probe. To this end, we calculate the redox potential and the reorganization free energy using a CPMD-based method derived from the Marcus theory of electron transfer. We discuss the redox properties of Tyr, Na(+)(Tyr), and K(+)(Tyr), in reduced and oxidized states, by analyzing selected interatomic distances, coordination numbers, and charge populations. Our results confirm the known inversion in the relative stabilities of Na(+)(Tyr) and K(+)(Tyr) in going from gas phase to solution and point to a stronger cation-π affinity of K(+) in solution.
Autoren
  • Francesca Costanzo
  • Marialore Sulpizi
  • Raffaele Guido Della Valle
  • Michiel Sprik
Autoren-URL
https://www.ncbi.nlm.nih.gov/pubmed/26636358
DOI
10.1021/ct8000415
ISSN
1549-9618
Ausgabe der Veröffentlichung
7
Zeitschrift
J Chem Theory Comput
Sprache
eng
Country
United States
Paginierung
1049 - 1056
Datum der Veröffentlichung
2008
Status
Published
Datum, an dem der Datensatz öffentlich gemacht wurde
2015
Titel
First Principles Study of Alkali-Tyrosine Complexes: Alkali Solvation and Redox Properties.
Sub types
  • Journal Article
Ausgabe der Zeitschrift
4

Data source: PubMed

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