Establishment of a high-performance infrastructure for studies of conformational changes in biopolymers in the grid

Work number - M 59 AWARDED

Presented by: Institute of Molecular Biology and Genetics, National Academy of Sciences of Ukraine

Authors: Oleksandr V. Savytskyi, Andrii O. Salnikov, Ievgen A. Sliusar

The objective of the work is studying conformational changes in aminoacyl-tRNA synthetases and theirs mutant forms associated with neurodegenerative diseases by means of molecular dynamics simulations involving high-performance computing in the grid infrastructure.

The key outcome of the work is establishment of integrated information and computing platform that significantly increases efficiency of computing in computer-aided researches of biological macromolecules and their complexes.

The significant results were obtained covering structure and structural dynamics of Homo sapiens tyrosyl-tRNA (HsTyrRS) synthetase in complex with substrates. Our research support the idea, that defects of the intermolecular interfaces of complexes of mutational forms of HsTyrRS with cognate tRNA(Tyr) and/or translation elongation factor eEF1A may be a common molecular mechanism of Charcot-Marie-Tooth disorder. Experimental data presented in the work enrich existing knowledge about molecular mechanisms of the aminoacyl-tRNA synthetase functioning and point the way towards further experimental studies.

Number of publications:68, in the series of scientific works there are 60 publications, including 29 articles (11 indexed in SCOPUS, including 9 in foreign journals) and 31 conference thesis, published from 2009 to 2017. The total count of citations according to the Google Scholar database is 129 with the h-index of 4.5 and, according to the SCOPUS database, 65 with the h-index of 5.9. Two certificates of the state registration of the copyright on a computer program. Four PhD dissertations were defended basing on this series of the scientific works.

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