title: Phenylalanyl-Glycyl-Phenylalanine Tripeptide: A Model System for Aromatic-Aromatic Side Chain Interactions in Proteins.
abstract: The performance of a wide range of quantum chemical calculations for the ab initio study of realistic model systems of aromatic-aromatic side chain interactions in proteins (in particular those π-π interactions occurring between adjacent residues along the protein sequence) is here assessed on the phenylalanyl-glycyl-phenylalanine (FGF) tripeptide. Energies and geometries obtained at different levels of theory are compared with CCSD(T)/CBS benchmark energies and RI-MP2/cc-pVTZ benchmark geometries, respectively. Consequently, a protocol of calculation alternative to the very expensive CCSD(T)/CBS is proposed. In addition to this, the preferred orientation of the Phe aromatic side chains is discussed and compared with previous results on the topic.
authors.affiliation: Dpto. Química Física y Analítica, Universidad de Oviedo, C/Julián Clavería, 8, 33006 (Oviedo) Asturias, Spain, Center for Biomolecules and Complex Molecular Systems, Institute of Organic Chemistry and Biochemistry, Academy of Sciences of the Czech Republic, 16610 Prague 6, Czech Republic, and Department of Physical Chemistry, Palacky University, 771 42 Olomouc, Czech Republic.
authors.forename: H
authors.initials: H
authors.lastname: Valdes
authors.affiliation: Dpto. Química Física y Analítica, Universidad de Oviedo, C/Julián Clavería, 8, 33006 (Oviedo) Asturias, Spain, Center for Biomolecules and Complex Molecular Systems, Institute of Organic Chemistry and Biochemistry, Academy of Sciences of the Czech Republic, 16610 Prague 6, Czech Republic, and Department of Physical Chemistry, Palacky University, 771 42 Olomouc, Czech Republic.
authors.forename: K
authors.initials: K
authors.lastname: Pluhackova
authors.affiliation: Dpto. Química Física y Analítica, Universidad de Oviedo, C/Julián Clavería, 8, 33006 (Oviedo) Asturias, Spain, Center for Biomolecules and Complex Molecular Systems, Institute of Organic Chemistry and Biochemistry, Academy of Sciences of the Czech Republic, 16610 Prague 6, Czech Republic, and Department of Physical Chemistry, Palacky University, 771 42 Olomouc, Czech Republic.
authors.forename: P
authors.initials: P
authors.lastname: Hobza