Insights on small molecule binding to the Hv1 proton channel from free energy calculations with molecular dynamics simulations

Hv1 is a voltage-gated proton channel whose main function is to facilitate extrusion of protons from the cell. The development of effective channel blockers for Hv1 can lead to new therapeutics for the treatment of maladies related to Hv1 dysfunction. Although the mechanism of proton permeation in H...

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Veröffentlicht in:Sci Rep
Hauptverfasser: Lim, Victoria T., Geragotelis, Andrew D., Lim, Nathan M., Freites, J. Alfredo, Tombola, Francesco, Mobley, David L., Tobias, Douglas J.
Format: Artigo
Sprache:Inglês
Veröffentlicht: Nature Publishing Group UK 2020
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Article
Online Zugang:https://ncbi.nlm.nih.gov/pmc/articles/PMC7423955/
https://ncbi.nlm.nih.gov/pubmed/32788614
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1038/s41598-020-70369-4
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