27 citations · 45 across the 3 of their papers we have counts for
3 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…
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…
Molecular dynamics of C-peptide of ribonuclease A studied by replica-exchange Monte Carlo method and diffusion theory
Giovanni La Penna, Ayori Mitsutake, Masato Masuya +1
Generalized-ensemble algorithm and diffusion theory have been combined in order to compute the dynamical properties monitored by nuclear magnetic resonance experiments from efficie…