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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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Detalhes bibliográficos
Publicado no:Sci Rep
Main Authors: Lim, Victoria T., Geragotelis, Andrew D., Lim, Nathan M., Freites, J. Alfredo, Tombola, Francesco, Mobley, David L., Tobias, Douglas J.
Formato: Artigo
Idioma:Inglês
Publicado em: Nature Publishing Group UK 2020
Assuntos:
Acesso em linha: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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