Molecular dynamics simulations of outer-membrane protease T from E-coli based on a hybrid coarse-grained/atomistic potential (Articolo in rivista)

Type

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

Label

• Molecular dynamics simulations of outer-membrane protease T from E-coli based on a hybrid coarse-grained/atomistic potential (Articolo in rivista) (literal)

Anno

• 2006-01-01T00:00:00+01:00 (literal)

Alternative label

• Neri, M; Anselmi, C; Carnevale, V; Vargiu, AV; Carloni, P (2006)
  Molecular dynamics simulations of outer-membrane protease T from E-coli based on a hybrid coarse-grained/atomistic potential
  
  (literal)

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

• Neri, M; Anselmi, C; Carnevale, V; Vargiu, AV; Carloni, P (literal)

Pagina inizio

• S347 (literal)

Pagina fine

• S355 (literal)

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

• 18 (literal)

Note

• ISI Web of Science (WOS) (literal)

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

• SISSA, Int Sch Adv Studies, I-34014 Trieste, Italy; INFM, DEMOCRITOS Modeling Ctr Res Atomist Simulat, I-34014 Trieste, Italy (literal)

Titolo

• Molecular dynamics simulations of outer-membrane protease T from E-coli based on a hybrid coarse-grained/atomistic potential (literal)

Abstract

• Outer-membrane proteases T (OmpT) are membrane enzymes used for defense by Gram-negative bacteria. Here we use hybrid molecular mechanics/coarse-grained simulations to investigate the role of large-scale motions of OmpT from Escherichia coli for its function. In this approach, the enzyme active site is treated at the all-atom level, whilst the rest of the protein is described at the coarse-grained level. Our calculations agree well with previously reported all-atom molecular dynamics simulations, suggesting that this approach is well suitable to investigate membrane proteins. In addition, our findings suggest that OmpT large-scale conformational fluctuations might play a role for its biological function, as found for another protease class, the aspartyl proteases. (literal)

Prodotto di

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

Autore CNR

• PAOLO CARLONI (Unità di personale esterno)

Insieme di parole chiave

• Keywords of "Molecular dynamics simulations of outer-membrane protease T from E-coli based on a hybrid coarse-grained/atomistic potential" (Insieme di parole chiave)

Incoming links:

Autore CNR di

• PAOLO CARLONI (Unità di personale esterno)

Prodotto

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

Insieme di parole chiave di

• Keywords of "Molecular dynamics simulations of outer-membrane protease T from E-coli based on a hybrid coarse-grained/atomistic potential" (Insieme di parole chiave)