27 citations · 50 across the 6 of their papers we have counts for
6 papers
A first-principle calculation of the XANES spectrum of Cu in water
Giovanni La Penna, Velia Minicozzi, Silvia Morante +2
The progress in high performance computing we are witnessing today offers the possibility of accurate electron density calculations of systems in realistic physico-chemical conditi…
Multi-scale theoretical approach to X-ray absorption spectra in disordered systems: an application to the study of Zn(II) in water
Francesco Stellato, Matteo Calandra, Francesco D'Acapito +4
We develop a multi-scale theoretical approach aimed at calculating from first principles X-ray absorption spectra of liquid solutions and disordered systems. We test the method by…
A novel proof of the DFT formula for the interatomic force field of Molecular Dynamics
Silvia Morante, Giancarlo Rossi
We give a novel and simple proof of the DFT expression for the interatomic force field that drives the motion of atoms in classical Molecular Dynamics, based on the observation tha…
Mesoscopic behavior from microscopic Markov dynamics and its application to calcium release channels
Nils Christian, Alexander Skupin, Silvia Morante +3
A major challenge in biology is to understand how molecular processes determine phenotypic features. We address this fundamental problem in a class of model systems by developing a…
Ab initio simulations of Cu binding sites in the N-terminal region of PrP
S. Furlan, G. La Penna, F. Guerrieri +2
The prion protein (PrP) binds Cu2+ ions in the octarepeat domain of the N-terminal tail up to full occupancy at pH=7.4. Recent experiments show that the HGGG octarepeat subdomain i…
Parallel computing and molecular dynamics of biological membranes
G. La Penna, S. Letardi, V. Minicozzi +3
In this talk I discuss the general question of the portability of Molecular Dynamics codes for diffusive systems on parallel computers of the APE family. The intrinsic single preci…