Protein-glycosaminoglycan interactions: computational approaches


1. Samsonov S.A., Lubecka E. A., Bojarski K. K., Ganzynkowicz R., Liwo A. Local and Long Range Potentials for Heparin-Protein Systems for Coarse-Grained Simulations. Biopolymers. 2019, E-pub. DOI: 10.1002/bip.23269

2. Samsonov S.A., Zacharias M., Chauvot de Beauchene I. Modeling large protein-glycosaminoglycan complexes using a fragment-based approach. J Comp Chem. 2019, E-pub. DOI: 10.1002/JCC.25797.

3. Bojarski K.K., Sieradzan A.K.,Samsonov S.A., Molecular Dynamics Insights into Protein-Glycosaminoglycan Systems from Microsecond-Scale Simulations. Biopolymers, 2019, E-pub. DOI: 10.1002/bip.23252

4.Uciechowska-Kaczmarzyk U., Chauvot de Beauchene I., Samsonov S.A. Docking software performance in protein-glycosaminoglycan systems. J Mol Graph Mod. 2019. Epub. DOI: 10.1016/j.jmgm.2019.04.001

5.Kohut G., Sieradzan A., Zsila F., Tunde J., Bosze S., Liwo A., Samsonov S.A., Beke-Somfai T. The Molecular Mechanism of Structural Changes in the Antimicrobial Peptide CM15 Upon Complex Formation with Drug Molecule Suramin: a Computational Analysis. Phys Chem Chem Phys. 2019. Epub.


1. Kohut G., Liwo A., Bosze S., Beke-Somfai T.,Samsonov S.A. Protein-Ligand Interaction Energy-Based Entropy Calculations: Fundamental Challenges for Flexible Systems. J Phys Chem B. 2018. In press.

2. Vallet S.D., Miele A.E., Uciechowska-Kaczmarzyk U., Liwo A., Duclos B., Samsonov S.A. , Ricard-Blum S. Insights into the structure and dynamics of lysyl oxidase propeptide, a flexible protein with numerous partners. Sci Rep. 2018. Epub.

3. Uciechowska-Kaczmarzyk U., Babik S., Zsila F., Bojarski K.K., Beke-Somfai T., Samsonov S.A. Molecular Dynamics-Based Model of VEGF-A and Its Heparin Interactions. J Mol Graph Mod. 2018. Epub.

4. Zsila F., Samsonov S. A., Molecular interactions of the anticancer agent ellipticine with glycosaminoglycans by in silico analysis. Carbohydarate Research. 2018. Epub.

5. Samsonov S. A. Computational analysis of solvent inclusion in docking studies of protein-glycosaminoglycan systems. Computational Drug Discovery and Design. Methods in Molecular Biology Series. Springer. 2018. Editors: Gore, Mohini, Jagtap, Umesh B. (Eds.) ISB: 978-1-4939-7755-0

6. Nordsieck K., Baumann L., Hintze V., Pisabarro M. T., Schnabelrauch M., Beck-Sickenger A. G., Samsonov S. A. The effect of interleukin-8 truncations on its interactions with glycosaminoglycans. Biopolymers. 2018. Epub.

7. Bojarski K. K., Samsonov S. A. Glycosaminoglycans mediate the function of cathepsin proteases. Review. ‘VII All Polish Conference: Young Scientists in Poland – Research and Development’. Wydawnictwo Młodzi Naukowcy. 2017. Epub. [PDF]

This project has received funding from the European Union’s Horizon 2020 research and innovation programme under the Marie Skłodowska-Curie grant agreement No 665778.