Structure and Raman spectrum of clavulanic acid in aqueous solution (Articolo in rivista)

Type

• Prodotto della ricerca (Classe)
• Articolo in rivista (Classe)

Label

• Structure and Raman spectrum of clavulanic acid in aqueous solution (Articolo in rivista) (literal)

Anno

• 2007-01-01T00:00:00+01:00 (literal)

Alternative label

• Miani, A; Raugei, S; Carloni, P; Helfand, MS (2007)
  Structure and Raman spectrum of clavulanic acid in aqueous solution
  
  (literal)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori

• Miani, A; Raugei, S; Carloni, P; Helfand, MS (literal)

Pagina inizio

• 2621 (literal)

Pagina fine

• 2630 (literal)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroVolume

• 111 (literal)

Note

• ISI Web of Science (WOS) (literal)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#affiliazioni

• SISSA, ISAS, I-34014 Trieste, Italy; INFM, DEMOCRITOS, Modeling Ctr Res Atomist Simulat, I-34014 Trieste, Italy; Case Western Reserve Univ, Case Sch Med, Cleveland Dept Vet Affairs Med Ctr, Dept Med, Cleveland, OH 44106 USA; Case Western Reserve Univ, Case Sch Med, Cleveland Dept Vet Affairs Med Ctr, Dept Biochem, Cleveland, OH 44106 USA (literal)

Titolo

• Structure and Raman spectrum of clavulanic acid in aqueous solution (literal)

Abstract

• The calculation of the vibrational Raman spectrum of enzyme-bound beta-lactamase inhibitors may be of help to understand the mechanisms responsible for bacterial drug resistance. Here, we present a study of the solvation structure and the vibrational properties of clavulanate, an imporant beta-lactamase inhibitor, in aqueous solution as obtained from full quantum and hybrid empirical/quantum molecular dynamics simulations at ambient conditions. The analysis of the vibrational density of states indicates that hybrid empirical/quantum mechanical simulations are able to properly describe the vibrational levels of clavulanate in solution. In addition, we propose a computationally efficient protocol to calculate the vibrational Raman effect for large solute molecules in water, which is able to faithfully reproduce the experimentally recorded clavulanate Raman spectrum and discloses the possibility to employ hybrid simulations to assign the experimental Raman spectra of inhibitors bound to beta-lactamases. (literal)

Prodotto di

• Modelizzazione molecolare di sistemi biologici (MD.P06.026.001) (Modulo)

Autore CNR

• SIMONE RAUGEI (Unità di personale esterno)
• PAOLO CARLONI (Unità di personale esterno)

Insieme di parole chiave

• Keywords of "Structure and Raman spectrum of clavulanic acid in aqueous solution" (Insieme di parole chiave)

Incoming links:

Autore CNR di

• PAOLO CARLONI (Unità di personale esterno)
• SIMONE RAUGEI (Unità di personale esterno)

Prodotto

• Modelizzazione molecolare di sistemi biologici (MD.P06.026.001) (Modulo)

Insieme di parole chiave di

• Keywords of "Structure and Raman spectrum of clavulanic acid in aqueous solution" (Insieme di parole chiave)