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Motivation
Ion transport through protein channels commonly found in living organisms
is governed by clever functioning mechanisms that allow ion selectivity
among other properties. Understanding these mechanisms and emulating them
would be useful for the design of alternative materials for proton transport
in power sources. Molecular simulations are “theoretical microscopes” that
allow us to discern the behavior of the main core active sites that perform
specific functions and to understand their mechanisms.
Objective
Analyze proton-transport in membranes inspired by biomaterials using molecular
simulation approaches.
Plan
Proton transport through bio-inspired materials will be studied with a
computational approach. Membranes that facilitate proton transport will
be analyzed via
computational experiments with the goal of emulating the mechanisms observed
in biological membranes. As an example, Figure 1 shows a model of an ion
channel that we used to analyze transport of hydrated K+ and Na+ ions.
The channel constituent materials may have the main physico-chemical properties
of the biomaterials (for example degree of hydrophobicity), but not necessarily
the same chemical composition as those found in biosystems. Aspects such
as gating responses to several stimuli could be important in determining
the channel materials, and will be analyzed with our computational tools.
