Proton permeation pathway and ion selectivity of viroporins investigated by atomistic molecular dynamics simulations
Principal Investigator: Dr. Han Sun (FMP)
Within the project C8, the main aim is to obtain a comprehensive picture of proton and cation permeation in several viroporins such as the M proteins of the Dengue and West Nile viruses that pose high biomedical threats. To this end, atomistic molecular dynamics (MD) simulations will be employed to identify the proton and cation transport pathway, while quantum mechanics/molecular mechanics calculations will be carried out to investigate the dynamics of protonation-coupled permeation in atomic detail. Additionally, pH-constant MD simulations will be used to elucidate the protonation state of titratable residues that will be further validated by experimental means.
2021 – 2024
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Silapetere, A., Hwang, S., Hontani, Y., Fernandez Lahore, R.G., Balke, J., Escobar, F.V., Tros, M., Konold, P.E., Matis, R., Croce, R., Walla, P.J., Hildebrandt, P., Alexiev, U., Kennis, J.T.M., Sun, H., Utesch, T. and Hegemann, P. (2022). QuasAr Odyssey: the origin of fluorescence and its voltage sensitivity in microbial rhodopsins. Nat Commun, 13, 1: 5501. doi: 10.1038/s41467-022-33084-4.