225 citations · 579 across the 19 of their papers we have counts for
19 papers
Accelerated kinetic over-relaxation for dynamic energy minimization in lattice many-body problems
Nasrollah Moradi, Andreas Greiner, Simone Melchionna +2
A kinetic over-relaxation minimizer, based on a lattice version of the Boltzmann equation is presented. The method is validated against standard Metropolis Monte Carlo, and proves…
Optimal, robust geometries for coherent excitation transport
Stefano Mostarda, Federico Levi, Diego Prada-Gracia +2
Coherent transport promises to be the basis for an emerging new technology. Notwithstanding, a mechanistic understanding of the fundamental principles behind optimal scattering med…
Temperature response of the polarizable SWM4-NDP water model
Roman Shevchuk, Francesco Rao
Introduction of polarizability in classical molecular simulations holds the promise to increase accuracy as well as prediction power to computer modeling. To introduce polarizabili…
Rethinking hydrogen-bond kinetics
Diego Prada-Gracia, Francesco Rao
At the fundamental level, our understanding of water hydrogen-bond dynamics has been largely built on the detailed analysis of classical molecular simulations. The latter served to…
The quest for self-consistency in hydrogen-bond definitions
Diego Prada-Gracia, Roman Shevchuk, Francesco Rao
In the last decades several hydrogen-bond definitions were proposed by classical computer simulations. Aiming at validating their self-consistency on a wide range of conditions, he…
Consensus for the Fip35 folding mechanism?
Ganna Berezovska, Diego Prada-Gracia, Francesco Rao
Recent advances in computational power and simulation programs finally delivered the first examples of reversible folding for small proteins with an all-atom description. But havin…