Zobrazeno 1 - 10
of 194
pro vyhledávání: '"Rao, Francesco"'
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 very effective in attaining (global) minima of classical pair potentia
Externí odkaz:
http://arxiv.org/abs/1403.2432
Coherent transport promises to be the basis for an emerging new technology. Notwithstanding, a mechanistic understanding of the fundamental principles behind optimal scattering media is still missing. Here, complex network analysis is applied for the
Externí odkaz:
http://arxiv.org/abs/1312.1833
Autor:
Shevchuk, Roman, Rao, Francesco
Introduction of polarizability in classical molecular simulations holds the promise to increase accuracy as well as prediction power to computer modeling. To introduce polarizability in a straight-forward way one strategy is based on Drude particles:
Externí odkaz:
http://arxiv.org/abs/1311.1986
Autor:
Prada-Gracia, Diego, Rao, Francesco
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 develop a plethora of hydrogen bond definitions based on different pr
Externí odkaz:
http://arxiv.org/abs/1308.1030
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, here we present a comparative study of six among the most common hydroge
Externí odkaz:
http://arxiv.org/abs/1305.3060
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 having at hand the atomistic details of the process did not lead to a strai
Externí odkaz:
http://arxiv.org/abs/1304.5903
Publikováno v:
Nat. Commun. 4, 2296 (2013)
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 medium can turn constructive interference to destructive, a clear relation
Externí odkaz:
http://arxiv.org/abs/1302.2449
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 of freedom. Notwithstanding this approach is very intuitive, mounting
Externí odkaz:
http://arxiv.org/abs/1208.3584
Autor:
Prada-Gracia, Diego, Rao, Francesco
Ion channels form pores across the lipid bilayer, selectively allowing inorganic ions to cross the membrane down their electrochemical gradient. While the study of ion desolvation free-energies have attracted much attention, the role of water inside
Externí odkaz:
http://arxiv.org/abs/1207.6953
Free-energy landscape theory is often used to describe complex molecular systems. Here, a microscopic description of water structure and dynamics based on configuration-space-networks and molecular dynamics simulations of the TIP4P/2005 model is appl
Externí odkaz:
http://arxiv.org/abs/1207.3427