169 citations · 439 across the 11 of their papers we have counts for
11 papers
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…
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…
Structure-dynamics relationship in coherent transport through disordered systems
Stefano Mostarda, Federico Levi, Diego Prada-Gracia +2
Quantum transport is strongly influenced by interference with phase relations that depend sensitively on the scattering medium. Since even small changes in the geometry of the medi…
Accounting for the kinetics in order parameter analysis: lessons from theoretical models and a disordered peptide
Ganna Berezovska, Diego Prada-Gracia, Stefano Mostarda +1
Molecular simulations as well as single molecule experiments have been widely analyzed in terms order parameters, the latter representing candidate probes for the relevant degrees…