The interaction between the HGGGW model pentapeptide of octapeptide domain of the prion protein and the metal ions Mn2þ , Co2þ , Ni2þ , and Zn2þ was studied at DFT level. For every metal ion considered four complexes with different metal coordination modes were analyzed. The geometry optimizations were performed at PW91PW91 level. Other five exchange-correlation (XC) potentials were used to verify if the energetic parameters can be affected by the choice of the XC functional. Results showed that the metal ion affinity for the considered metal ions follows the trend: Ni2þ > Cu2þ > Co2þ > Zn2þ > Mn2þ , irrespective to the used XC functional. VC
Interaction of the Mn2+, Co2+, Ni2+, and Zn2+ with Prion Protein HGGGW Pentapeptide Model
MARINO, Tiziana;RUSSO, Nino;TOSCANO, Marirosa
2011-01-01
Abstract
The interaction between the HGGGW model pentapeptide of octapeptide domain of the prion protein and the metal ions Mn2þ , Co2þ , Ni2þ , and Zn2þ was studied at DFT level. For every metal ion considered four complexes with different metal coordination modes were analyzed. The geometry optimizations were performed at PW91PW91 level. Other five exchange-correlation (XC) potentials were used to verify if the energetic parameters can be affected by the choice of the XC functional. Results showed that the metal ion affinity for the considered metal ions follows the trend: Ni2þ > Cu2þ > Co2þ > Zn2þ > Mn2þ , irrespective to the used XC functional. VCI documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
