Halogen bonding in ligand-receptor systems in the framework of classical force fields (Articolo in rivista)

Type

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

Label

• Halogen bonding in ligand-receptor systems in the framework of classical force fields (Articolo in rivista) (literal)

Anno

• 2011-01-01T00:00:00+01:00 (literal)

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

• 10.1039/c1cp22436k (literal)

Alternative label

• Rendine, S.; Forni, A.; Pieraccini, S.; Sironi, M. (2011)
  Halogen bonding in ligand-receptor systems in the framework of classical force fields
  in PCCP. Physical chemistry chemical physics (Print); ROYAL SOC CHEMISTRY, THOMAS GRAHAM HOUSE,, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND (Regno Unito)
  (literal)

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

• Rendine, S.; Forni, A.; Pieraccini, S.; Sironi, M. (literal)

Pagina inizio

• 19508 (literal)

Pagina fine

• 19516 (literal)

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

• http://pubs.rsc.org/en/content/articlepdf/2011/CP/C1CP22436K (literal)

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

• 13 (literal)

Rivista

• PCCP. Physical chemistry chemical physics (Rivista)

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

• 9 (literal)

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

• 43 (literal)

Note

• ISI Web of Science (WOS) (literal)
• Scopus (literal)

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

• University Milan, Dipartimento Chim Fis & Elettrochim, I-20133 Milan, Italy University Milan, INSTM UdR, I-20133 Milan, Italy CNR ISTM, Ist Sci & Tecnol Mol, CNR, I-20133 Milan, Italy (literal)

Titolo

• Halogen bonding in ligand-receptor systems in the framework of classical force fields (literal)

Abstract

• Halogen bond is an important non-covalent interaction which is receiving a growing attention in the study of protein-ligand complexes. Many drugs are halogenated molecules and it has been recently shown that many halogenated ligands establish halogen bonds with biomolecules. As the halogen bond nature is due to an anisotropy of the electrostatic potential around halogen atoms, it is not possible to use traditional force fields based on a set of atom-centred charges to study halogen bonds in biomolecules. We show that the introduction of pseudo-atoms on halogens permits us to correctly describe the anisotropy of the electrostatic potential and to perform molecular dynamics simulations on complexes of proteins with halogenated ligands that reproduce experimental values. The results are compared with crystallographic data and with hybrid quantum mechanics/molecular mechanics calculations. (literal)

Editore

• ROYAL SOC CHEMISTRY, THOMAS GRAHAM HOUSE, (Editore)

Prodotto di

• Istituto di scienze e tecnologie molecolari (ISTM) (Istituto)
• Nanoingegneria chimica di sistemi assemblati mediante interazioni intermolecolari specifiche (PM.P07.002.002) (Modulo)

Autore CNR

• ALESSANDRA FORNI (Unità di personale interno)
• Maurizio Sironi (Persona)
• Stefano Pieraccini (Persona)

Incoming links:

Prodotto

• Istituto di scienze e tecnologie molecolari (ISTM) (Istituto)
• Nanoingegneria chimica di sistemi assemblati mediante interazioni intermolecolari specifiche (PM.P07.002.002) (Modulo)

Autore CNR di

• ALESSANDRA FORNI (Unità di personale interno)
• Stefano Pieraccini (Persona)
• Maurizio Sironi (Persona)

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

• PCCP. Physical chemistry chemical physics (Rivista)

Editore di

• ROYAL SOC CHEMISTRY, THOMAS GRAHAM HOUSE, (Editore)