Berlin 2024 – scientific programme
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BP: Fachverband Biologische Physik
BP 21: Poster IIIb
BP 21.30: Poster
Wednesday, March 20, 2024, 11:00–14:30, Poster C
Electric field susceptibility of metastable proteins and implications for controlling viral propagation — •Claudia Arbeitman1,2,3, Pablo Rojas1, Alexander Lipskij1, Pedro Ojeda-May4, and Martin Garcia1 — 1Theoretical Physics, University of Kassel, Kassel, Germany — 2GIBIO-UTN, Buenos Aires, Argentina — 3CONICET, Buenos Aires, Argentina — 4Umeå University, Umeå, Sweden
The internal motion and configuration of proteins are intimately related to their ability to perform functions. Their conformational changes and stability properties determine the molecular recognition capabilities and, ultimately, the set of interactions with other molecules. The thermodynamic stability and kinetic barriers that limit the kinetic accessibility of the conformational landscape of proteins are, though, not the same for all families of proteins.
In this work, we use molecular dynamics simulations to show that metastable proteins, such as the SARS-CoV-2 spike protein in the pre-fusion conformation, are susceptible to irreversible changes in their secondary and tertiary structures when exposed to moderate electric fields, orders of magnitude weaker than those reported for other proteins and for the same protein in the post-fusion conformation. Simulations of the docking with the host cell receptor ACE2 reveal that changes in the structure lead to impaired recognition. We explain the implications of these findings for the future study of metastable proteins and the development of inactivation technologies.
Keywords: Molecular dynamics simulations; Metastable proteins; Conformational changes; Kinetic barriers; External electric fields