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Information × Registration Number 0223U003648, 0122U201915 , R & D reports Title Development of computer simulation methods and application software for solving scientific and practical problems using high-performance computing based on the Western Regional Grid Center and UNG. Stage 2 popup.stage_title Head Ilnytskyi Yaroslav М., Доктор фізико-математичних наук Registration Date 06-06-2023 Organization Institute of Condensed Matter Physics of the National Academy of Sciences of Ukraine popup.description2  Algorithms for modeling a number of complex systems have been developed and applied to solve scientific and applied research problems, namely: (i) development of a parallel software code for effective large-scale mesoscopic modeling using the molecular dynamics method to describe new functional materials based on polymer compounds and nanoparticles; (ii) development of machine learning techniques for predicting binding affinity between proteins and small organic compounds in molecular docking problems; (iii) development of optimization algorithms for wireless mesh networks; (iv) creating a cloud computing resource for scientific computing using GPU accelerators. The relevance of each of the proposed tasks is important from the point of view of the production of new functional composite materials, in the search and development of drugs, as well as in the optimization of the architecture of mesh networks using Bluetooth technology. The project was realized at the Western Regional Grid Center. Based on the results obtained in this work, one article was published in a high-rank journal and another one was submitted for publication. Product Description popup.authors Ivankiv Oleksandr L. Druchok Maksym Yu. Patsahan Taras M. Farenyuk Oleh Ya. popup.nrat_date 2023-06-06 Close