Visn. Nac. Akad. Nauk Ukr. 2018. (6): 43-49
https://doi.org/10.15407/visn2018.06.043

S.O. Yesylevskyy
Institute of Physics of the National Academy of Sciences of Ukraine, Kyiv
https://orcid.org/0000-0002-6748-8931

MOLECULAR MODELING OF BIOLOGICAL SYSTEMS: CURRENT PROGRESS AND PROSPECTS
Transcript of scientific report at the meeting of the Presidium of NAS of Ukraine, April 4, 2018

This report is devoted to current progress and prospects of such important area of modern biophysics as molecular modeling of biological systems, particularly biological macromolecules and cell membranes. The capabilities of this method in fundamental and applied science are discussed with an emphasis on biomedical and pharmaceutical research. The state and prospective development of research in the area of molecular modeling of biological systems in Ukraine is discussed.

Language of article: ukrainian

REFERENCES

  1. Yesylevskyy S.O., Kraszewski S., Ramseyer C. Determination of the shape and curvature of nonplanar lipid bilayers that are bent in a single plane in molecular dynamics simulations. Journal of Molecular Modeling. 2014. 20(4): 2176. https://doi.org/10.1007/s00894-014-2176-x
  2. Yesylevskyy S.O., Rivel T., Ramseyer C. The influence of curvature on the properties of the plasma membrane. Insights from atomistic molecular dynamics simulations. Scientific Reports. 2017. 7(1): 16078. https://doi.org/10.1038/s41598-017-16450-x
  3. Sobot D., Mura S., Yesylevskyy S.O., Dalbin L., Cayre F., Bort G., Mougin J., Desmaële D., Lepetre-Mouelhi S., Pieters G., Andreiuk B., Klymchenko A.S., Paul J.L., Ramseyer C., Couvreur P. Conjugation of squalene to gemcitabine as unique approach exploiting endogenous lipoproteins for drug delivery. Nature Communications. 2017. (8): 15678. https://doi.org/10.1038/ncomms15678
  4. Yesylevskyy S.O., Ramseyer C., Savenko M., Mura S., Couvreur P. Low-Density Lipoproteins and Human Serum Albumin as Carriers of Squalenoylated Drugs: Insights from Molecular Simulations. Mol. Pharmaceutics. 2018. 15(2): 585. https://doi.org/10.1021/acs.molpharmaceut.7b00952
  5. Yesylevskyy S.O., Ramseyer C., Pudlo M., Pallandre J.R., Borg C. Selective Inhibition of STAT3 with Respect to STAT1: Insights from Molecular Dynamics and Ensemble Docking Simulations. J. Chem. Inf. Model. 2016. 56(8): 1588. https://doi.org/10.1021/acs.jcim.6b00198