Tracking conformational dynamics of polypeptides by nonlinear electronic spectroscopy of aromatic residues: A first-principles simulation study (Articolo in rivista)

Type

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

Label

• Tracking conformational dynamics of polypeptides by nonlinear electronic spectroscopy of aromatic residues: A first-principles simulation study (Articolo in rivista) (literal)

Anno

• 2014-01-01T00:00:00+01:00 (literal)

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

• 10.1002/cphc.201402374 (literal)

Alternative label

• Nenov, Artur; ABeccara, Silvio; Rivalta, Ivan; Cerullo, Giulio; Mukamel, Shaul; Garavelli, Marco (2014)
  Tracking conformational dynamics of polypeptides by nonlinear electronic spectroscopy of aromatic residues: A first-principles simulation study
  in ChemPhysChem (Print)
  (literal)

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

• Nenov, Artur; ABeccara, Silvio; Rivalta, Ivan; Cerullo, Giulio; Mukamel, Shaul; Garavelli, Marco (literal)

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

• http://www.scopus.com/record/display.url?eid=2-s2.0-84906108646&origin=inward (literal)

Rivista

• ChemPhysChem (Rivista)

Note

• Scopu (literal)

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

• Alma Mater Studiorum Universita di Bologna; UC Irvine; Ecole Normale Superieure de Lyon; Universita degli Studi di Trento; Politecnico di Milano (literal)

Titolo

• Tracking conformational dynamics of polypeptides by nonlinear electronic spectroscopy of aromatic residues: A first-principles simulation study (literal)

Abstract

• The ability of nonlinear electronic spectroscopy to track folding/unfolding processes of proteins in solution by monitoring aromatic interactions is investigated by first-principles simulations of two-dimensional (2D) electronic spectra of a model peptide. A dominant reaction pathway approach is employed to determine the unfolding pathway of a tetrapeptide, which connects the initial folded configuration with stacked aromatic side chains and the final unfolded state with distant noninteracting aromatic residues. The ?-stacking and excitonic coupling effects are included through abinitio simulations based on multiconfigurational methods within a hybrid quantum mechanics/molecular mechanics scheme. It is shown that linear absorption spectroscopy in the ultraviolet (UV) region is unable to resolve the unstacking dynamics characterized by the three-step process: T-shaped->twisted offset stacking->unstacking. Conversely, pump-probe spectroscopy can be used to resolve aromatic interactions by probing in the visible region, the excited-state absorptions (ESAs) that involve charge-transfer states. 2DUV spectroscopy offers the highest sensitivity to the unfolding process, by providing the disentanglement of ESA signals belonging to different aromatic chromophores and high correlation between the conformational dynamics and the quartic splitting. © 2014 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim. (literal)

Prodotto di

• Istituto di fotonica e nanotecnologie (IFN) (Istituto)

Autore CNR

• GIULIO NICOLA CERULLO (Unità di personale esterno)

Insieme di parole chiave

• Keywords of "Tracking conformational dynamics of polypeptides by nonlinear electronic spectroscopy of aromatic residues: A first-principles simulation study" (Insieme di parole chiave)

Incoming links:

Prodotto

• Istituto di fotonica e nanotecnologie (IFN) (Istituto)

Autore CNR di

• GIULIO NICOLA CERULLO (Unità di personale esterno)

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

• ChemPhysChem (Rivista)

Insieme di parole chiave di

• Keywords of "Tracking conformational dynamics of polypeptides by nonlinear electronic spectroscopy of aromatic residues: A first-principles simulation study" (Insieme di parole chiave)