0000000000677216

AUTHOR

P. Malgaretti

showing 1 related works from this author

Computational methods and theory for ion channel research

2022

Ion channels are fundamental biological devices that act as gates in order to ensure selective ion transport across cellular membranes; their operation constitutes the molecular mechanism through which basic biological functions, such as nerve signal transmission and muscle contraction, are carried out. Here, we review recent results in the field of computational research on ion channels, covering theoretical advances, state-of-the-art simulation approaches, and frontline modeling techniques. We also report on few selected applications of continuum and atomistic methods to characterize the mechanisms of permeation, selectivity, and gating in biological and model channels.

continuum modelsmolecular dynamicselectivityIon channels; biomimetic nanopores; conductance; continuum models; gating; machine learning; molecular dynamics; rare events; selectivityGeneral Physics and AstronomyArticlemolecular dynamicsSettore FIS/07 - Fisica Applicata(Beni Culturali Ambientali Biol.e Medicin)rare eventsmachine learningcontinuum modelIon channelsgatingddc:530biomimetic nanoporesIon channelbiomimetic nanoporerare eventconductance
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