The role of cofactors, like transition metal ions, in folding, misfolding and aggregating proteins and peptides within cells and tissues is now well recognized. Due to the low degree of structure in protein regions involved in such important interactions, experimental methods need complementary information provided by models, these latter ranging from coarse-grained electrostatics to accurate quantum-mechanical descriptions of forces, passing through empirical force-fields used in atomistic simulations. In my contribution, the role of different type of modeling techniques and of high-performance computing infrastructures will be described, with particular emphasis on the contributions provided to the understanding of the interactions between Zn/Cu and peptides involved in neurodegenerative disorders like Creutzfeldt-Jacob (prion protein) and Alzheimer's diseases (amyloid-beta peptides).
Modeling interactions between peptides and metal ions
La Penna;Giovanni
2012
Abstract
The role of cofactors, like transition metal ions, in folding, misfolding and aggregating proteins and peptides within cells and tissues is now well recognized. Due to the low degree of structure in protein regions involved in such important interactions, experimental methods need complementary information provided by models, these latter ranging from coarse-grained electrostatics to accurate quantum-mechanical descriptions of forces, passing through empirical force-fields used in atomistic simulations. In my contribution, the role of different type of modeling techniques and of high-performance computing infrastructures will be described, with particular emphasis on the contributions provided to the understanding of the interactions between Zn/Cu and peptides involved in neurodegenerative disorders like Creutzfeldt-Jacob (prion protein) and Alzheimer's diseases (amyloid-beta peptides).I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
