84 citations · 267 across the 14 of their papers we have counts for
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Ionic partition and transport in multi-ionic channels: A Molecular Dynamics Simulation study of the OmpF bacterial porin
Jordi Faraudo, Carles Calero, Marcel Aguilella-Arzo
We performed all-atom molecular dynamics simulations studying the partition of ions and the ionic current through the bacterial porin OmpF and two selected mutants. The study is mo…
Molecular Dynamics simulations of concentrated aqueous electrolyte solutions
Carles Calero, Jordi Faraudo, Marcel Aguilella-Arzo
Transport properties of concentrated electrolytes have been analyzed using classical molecular dynamics simulations with the algorithms and parameters typical of simulations descri…
Ionic correlations at the nanoscale: inversion of selectivity in a bio-nanochannel
Marcel Aguilella-Arzo, Carles Calero, Jordi Faraudo
Here we show, combining a simulation and theoretical study, that electrostatic correlations typical of multivalent ions can reverse the selectivity of a biological nanochannel. Our…