6533b853fe1ef96bd12ad3c9
RESEARCH PRODUCT
ONIOM study on the equilibrium geometries of some cyclopeptides
Francesco FerranteGianfranco La Mannasubject
ONIOMchemistry.chemical_compoundMonomerComputational chemistryChemistryPhysical and Theoretical ChemistryCondensed Matter PhysicsBiochemistrydescription
Abstract The geometries of two octacyclopeptides, cyclo[( d -AmP- l -AmP) 4 ] (AmP=α-aminopentanoic acid) and cyclo[( d -Ala- l -Phe) 4 ] were obtained by DFT and ONIOM methods. The resulting data show a substantial agreement with a computing time about three times lower in the case of the ONIOM procedure. This can be exploited in the study of polymeric structures set up by cyclopeptidic monomeric units.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2003-09-01 | Journal of Molecular Structure: THEOCHEM |