First principle ab initio molecular dynamics simulations of the Car-Parrinello type have proved to be of invaluable help in understanding the microscopic mechanisms of chemical bonding both in solid state physics and in structural biophysics. In this work we present as test cases the study of the Cu coordination mode in two especially important examples: Prion protein and beta-amyloids. Using medium size PC-clusters as well as larger parallel platforms, we are able to deal with systems comprising 300 to 500 atoms and 1000 to 1500 electrons for as long as 2 - 3 ps. We present structural results which confirm indications coming from NMR and XAS data.
Minicozzi, V., Morante, S., Rossi, G., Stellato, F. (2007). The role of metals in amyloid aggregation: A test case for ab initio simulations. In COMPUTATION IN MODERN SCIENCE AND ENGINEERING VOL 2, PTS A AND B (pp.92-97). MELVILLE : AMER INST PHYSICS.
The role of metals in amyloid aggregation: A test case for ab initio simulations
MINICOZZI, VELIA;MORANTE, SILVIA;Stellato, F.
2007-01-01
Abstract
First principle ab initio molecular dynamics simulations of the Car-Parrinello type have proved to be of invaluable help in understanding the microscopic mechanisms of chemical bonding both in solid state physics and in structural biophysics. In this work we present as test cases the study of the Cu coordination mode in two especially important examples: Prion protein and beta-amyloids. Using medium size PC-clusters as well as larger parallel platforms, we are able to deal with systems comprising 300 to 500 atoms and 1000 to 1500 electrons for as long as 2 - 3 ps. We present structural results which confirm indications coming from NMR and XAS data.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
