Conformational analysis of the tyrosine dipeptide analogue in the gas phase and in aqueous solution by a density functional/continuum solvent model (Articolo in rivista)

Type

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

Label

• Conformational analysis of the tyrosine dipeptide analogue in the gas phase and in aqueous solution by a density functional/continuum solvent model (Articolo in rivista) (literal)

Anno

• 2002-01-01T00:00:00+01:00 (literal)

Alternative label

• Langella E., Rega N., Improta R., Crescenzi O., Barone V. (2002)
  Conformational analysis of the tyrosine dipeptide analogue in the gas phase and in aqueous solution by a density functional/continuum solvent model
  in Journal of computational chemistry
  (literal)

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

• Langella E., Rega N., Improta R., Crescenzi O., Barone V. (literal)

Pagina inizio

• 650 (literal)

Pagina fine

• 661 (literal)

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

• 23 (literal)

Rivista

• Journal of computational chemistry (Rivista)

Note

• ISI Web of Science (WOS) (literal)

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

• IBB-CNR, Università degli Studi di Napoli \"Federico II\", IBB-CNR, Università degli Studi di Napoli \"Federico II\", Università degli Studi di Napoli \"Federico II\" (literal)

Titolo

• Conformational analysis of the tyrosine dipeptide analogue in the gas phase and in aqueous solution by a density functional/continuum solvent model (literal)

Abstract

• The conformational behavior of a tyrosine dipeptide analog, MeCO-Tyr-NHMe, has been investigated by d. functional methods using the polarizable continuum model (PCM) for the description of solvent effects. This study points out the interplay of backbone and side chain contributions in detg. the relative stabilities of energy min. In particular, stabilizing interactions between the NH bond and the arom. ring have a significant effect. The topol. of the potential energy surface is significantly modified in aq. soln. due to a general widening of low energy regions and to a stabilization of helical structures. (literal)

Prodotto di

• Institute of biostructure and bioimaging (IBB) (Istituto)

Autore CNR

• ROBERTO IMPROTA (Unità di personale interno)
• EMMA LANGELLA (Persona)

Incoming links:

Autore CNR di

• ROBERTO IMPROTA (Unità di personale interno)
• EMMA LANGELLA (Persona)

Prodotto

• Institute of biostructure and bioimaging (IBB) (Istituto)

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

• Journal of computational chemistry (Rivista)