Abstract
Human interferon gamma (hIFN-\(\gamma \)) is an important signalling molecule, which plays a key role in the formation and modulation of immune response. The controversial conclusions concerning the function of hIFN-\(\gamma \) C-termini as well as the lack of structural information about this domain motivated us to perform molecular dynamics simulations in order to model the structure of the hIFN-\(\gamma \) C-terminal part. The simulations were carried out with the CHARMM22 force field, starting from a fully extended conformation of the C-termini. They showed unambiguously that the C-termini tend to approach the globular part of the protein, so that the whole hIFN-\(\gamma \) molecule adopts a more compact conformation. The energetic favourability of the more compact conformations of the whole cytokine was also confirmed by means of free energy perturbation simulations.
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Acknowledgements
EL and NI acknowledge financial support under the Programme for Young Scientists’ Career Development at the Bulgarian Academy of Sciences (Grant DFNP-99/04.05.2016).
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Petkov, P., Lilkova, E., Ilieva, N., Nacheva, G., Ivanov, I., Litov, L. (2018). Computational Modelling of the Full Length hIFN-\(\gamma \) Homodimer. In: Lirkov, I., Margenov, S. (eds) Large-Scale Scientific Computing. LSSC 2017. Lecture Notes in Computer Science(), vol 10665. Springer, Cham. https://doi.org/10.1007/978-3-319-73441-5_60
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DOI: https://doi.org/10.1007/978-3-319-73441-5_60
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