Calculating Binding Free Energies of Variants of hIFN-gamma and their Extracellular Receptor

Authors

  • Peicho Petkov University of Sofia "St. Kliment Ohridski"
  • Elena Boyanova Lilkova* University of Sofia "St. Kliment Ohridski"
  • Damyan Grancharov University of Sofia "St. Kliment Ohridski"
  • Petko Petkov University of Sofia "St. Kliment Ohridski"
  • Nevena Ilieva Institute for Nuclear Research and Nuclear Energy, Bulgarian Academy of Sciences
  • Leandar Litov University of Sofia "St. Kliment Ohridski"

DOI:

https://doi.org/10.11145/169

Abstract

Cytokines play an important role in cellular communication and in modulation of the cellular immune responses. A computational protocol is presented that allows the prediction and analysis of the effect of particular mutations in the cytokine molecules on the interactions with their receptors. It is based on the theory developed by B. Jayaram and D. L. Beverige [1] and relies on collecting statistical data from molecular dynamics simulations.The protocol was first tested on a native cytokine – receptor complexes against experimental data such as association/dissociation constants or binding free energies on a particular cytokine – receptor system, namely the human interferon gamma (hIFNg) – human interferon gamma receptor (hIFNgR) complex.

Downloads

Published

2013-05-17

Issue

Pilot Issue

Section

Conference Contributions

License

The journal Biomath Communications is an open access journal. All published articles are immeditely available online and the respective DOI link activated. All articles can be access for free and no reader registration of any sort is required. No fees are charged to authors for article submission or processing. Online publications are funded through volunteer work, donations and grants.

Authors who publish with this journal agree to the following terms:

  • Authors retain copyright and grant the journal right of first publication with the work simultaneously licensed under a Creative Commons Attribution License 4.0 that allows others to share the work with an acknowledgement of the work's authorship and initial publication in this journal.
  • Authors are able to enter into separate, additional contractual arrangements for the non-exclusive distribution of the journal's published version of the work (e.g., post it to an institutional repository or publish it in a book), with an acknowledgement of its initial publication in this journal.
  • Authors are permitted and encouraged to post their work online (e.g., in institutional repositories or on their website) prior to and during the submission process, as it can lead to productive exchanges, as well as earlier and greater citation of published work (See The Effect of Open Access).