Proton permeation pathway and ion selectivity of viroporins investigated by atomistic molecular dynamics simulations (C08*)

• Subject Area: Biophysics
• Term: since 2021
• Project identifier: Deutsche Forschungsgemeinschaft (DFG) - Project number 221545957

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.

• DFG Programme: Collaborative Research Centres
• Subproject of: SFB 1078: Protonation Dynamics in Protein Function
• Applicant Institution: Freie Universität Berlin
• Project Head: Professorin Dr. Han Sun