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- W2078245855 abstract "The Voltage-Dependent Anion Channel (VDAC) controls the fluxes of small ions and key respiratory substrates across the mitochondrial outer membrane (MOM). Like many other voltage-gated channels it displays a characteristic ability to switch or ‘gate’ between the so-called ‘open’, high conducting and ‘closed’, low conducting states. The gating conformations exhibit switch in ion selectivity from anionic to cationic for open and close states, respectively. Although a high-resolution structures for VDAC channels are available, the molecular mechanism of VDAC voltage-gating is still under debate. The very location of the voltage sensor and residues contributing to the observed gating charge and ion selectivity are yet to be established. The combination of replica-exchange MD simulations and all-atom MD simulations were used in this work to map possible conformational states of the VDAC1. Over 2 microseconds of atomistic simulations were used for a construction of Markov-State network of conformational transition. The permeation properties of the cluster representatives were assessed with non-equilibrium MD simulations under applied voltage as well as with Grand-Canonical Monte-Carlo/Brownian Dynamics Simulations. We found that up to 5 well-defined conformational states (3 open and 2 close states) exist in good agreement with the experimental data on VDAC gating. Therefore gating dynamics of VDAC1 channel can not be reduced to a simple two-state model. The computations of the reversal potential show that one of the closed states is lacking any selectivity, while the second closed state is weakly cation selective. All of the open-states display well-pronounced anion selectivity. These structural models suggest that collective transition of an entire beta-barrel domain represents a gating event in the conformational cycle. The computed gating charge is in good accord with experimental measurements." @default.
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- W2078245855 date "2014-01-01" @default.
- W2078245855 modified "2023-09-27" @default.
- W2078245855 title "Mapping Conformational States in VDAC1 Channel: Complexity of Gating Landscape" @default.
- W2078245855 doi "https://doi.org/10.1016/j.bpj.2013.11.1371" @default.
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