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Information × Registration Number 0213U005106, 0110U005745 , R & D reports Title Development and implementation of computer services for the analysis of molecular dynamics of proteins in MolDynGrid virtual laboratory and their integration into the European Grid infrastructure popup.stage_title Head Kornelyuk Olexander Ivanovych, Registration Date 21-02-2013 Organization Institute of Molecular Biology and Genetics of NASU popup.description2 MolDynGrid virtual laboratory was established in 2008 for interdisciplinary research in computational structural biology and bioinformatics. Such kinds of research require a high processing power and immense data storage capacities. The research project report establishes criteria for the applicability of existing software tools and techniques for analysis of biological systems for the virtual laboratory. Web portal of the virtual laboratory operates on a Linux-based web server and provides means for accessing resources available to MolDynGrid. In order to provide new computational services for the virtual laboratory the underlying hardware and software architecture of IMBG HPC Cluster was re-designed. Hardware upgrade made possible to retire some old compute nodes from the general resource pool for dedicated use for analysis of molecular dynamics trajectories (can reach more than 250 GB for 100 ns. of simulation) A new storage element based on Supermicro chassis 6036T-3RF-36 equipped with a high-end RAID-controller Adaptec 5805 was deployed, providing a RAID6 disk array for use via Grid storage services. This services, namely storage element and data catalog, are employed to automate the process of storing the results of molecular dynamics and retrieving them for further analysis. MolDynGrid web portal and other grid services were deployed, which significantly enhance the ability of Ukrainian scientists to carry out analytical calculations in studies of the molecular dynamics of biological macromolecules to date and create new opportunities not only for efficient use of the UNG infrastructure, but also for integration into the international grid infrastructures and projects. Product Description popup.authors ЄСИЛЕВСЬКИЙ Семен Олександрович САВИЦЬКИЙ Олександр Вячеславович САЛЬНІКОВ Андрій Олександрович СЛЮСАР Євген Андрійович ХАРКЯНЕН Валерій Миколайович popup.nrat_date 2020-04-02 Close