Abstract
The study of phospholipid vesicles is one of the hot topics of modern nano- and biophysics in connection with numerous applications of these objects in medicine, pharmacology, and cosmetology. One of the most effective and intensively used methods for studying the structure and properties of vesicles from small-angle neutron scattering (SANS) data is the separated form factors (SFF) method. Two program complexes developed for the effective SFF analysis of SANS data are presented. The MPI-based parallel implementation accelerates calculations by 6–16 times; the Windows-based online interface provides convenient work with the respective local minimization procedure. The perspective of extending of this tool within the JINR MICC HybriLIT platform is discussed.
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REFERENCES
S. Das and A. Chaudhury, “Recent advances in lipid nanoparticle formulations with solid matrix for oral drug delivery,” AAPS PharmSci, Tech. 12, 62–76 (2011).
M. A. Kiselev, E. V. Zemlyanaya, V. K. Aswal, and R. Neubert, “What can we learn about the lipid vesicle structure from the small angle neutron scattering experiment?,” Eur. Biophys. J. 35, 477–493 (2006).
E. V. Zemlyanaya, M. A. Kiselev, J. Zbytovska, L. Almasy, V. K. Aswal, P. Strunz, S. Wartevig, and R. H. H. Neubert, “Structure of unilamellar vesicles: numerical analysis based on small-angle neutron scattering data,” Crystallogr. Rep. 51, S22–S26 (2006).
M. A. Kiselev and E. V. Zemlyanaya, “Dimethyl sulfoxide-induced dehydration of the intermembrane space of dipalmitoylphosphatidylcholine multilamellar vesicles: Neutron and synchrotron diffraction study,” Crystallogr. Rep. 62, 763–767 (2017).
M. A. Kiselev, E. V. Zemlyanaya, E. I. Zhabitskaya, and V. L. Aksenov, “Investigation into the structure of unilamellar dimyristoylphosphocholine vesicles in aqueous sucrose solutions by small-angle neutron and X-ray scattering,” Crystallogr. Rep. 60, 143–147 (2015).
M. A. Kiselev, E. V. Zemlyanaya, A. Yu. Gruzinov, E. I. Zhabitskaya, O. M. Ipatova, and V. L. Aksenov, “Analysis of the vesicular structure of nanoparticles in the phospholipid-based drug delivery system using SAXS data,” J. Surf. Invest.: X-Ray, Synchrotr. Neutron Tech. 13, 111–116 (2019).
I. M. Sitnik, “The new version of the FUMILIM minimization package,” Comput. Phys. Commun. 209, 199–204 (2016).
A. P. Sapozhnikov, “Parallel version of Fumili program,” JINR LIT Sci. Rep. 2008–2009 (JINR, Dubna, 2009), pp. 96–98.
M. V. Bashashin, E. V. Zemlyanaya, and M. A. Kiselev, “Parallel SFF-SANS study of structure of polydispersed vesicular systems,” Lect. Notes Comput. Sci. 11189, 309–317 (2019).
E. V. Zemlyanaya, M. A. Kiselev, K. V. Lukyanov, I. R. Popov, and K. O. Turapbay, “Online interface for investigation of the structure of phospholipidic vesicular systems by the small angle scattering data analysis within the separated form factors model,” Syst. Anal. Sci. Educ., No. 4, 1–10 (2017).
M. A. Kiselev, E. V. Zemlyanaya, E. I. Zhabitskaya, M. V. Bashashin, and O. I. Ivankov, “Investigation of the possibilities of analysis of the vesicular structure of PTNS-based nanodrugs using the small-angle neutron scattering data,” J. Surf. Invest.: X-ray, Synchrotr. Neutron Tech. (2022, in press).
Gh. Adam et al., “IT-ecosystem of the HybriLIT heterogeneous platform for high-performance computing and training of IT-specialists,” CEUR Workshop Proc. 2267, 638–644 (2018).
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Bashashin, M., Zemlyanaya, E., Kiselev, M. et al. SFF Analysis of Small Angle Scattering Data from Phospholipid Vesicle Systems: Parallel Implementation and Online Interface. Phys. Part. Nuclei Lett. 19, 554–557 (2022). https://doi.org/10.1134/S1547477122050107
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DOI: https://doi.org/10.1134/S1547477122050107