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Information × Registration Number 0218U002504, 0117U006668 , R & D reports Title Creating a distributed database of molecular dynamics and NMR in MolDynGrid virtual laboratory popup.stage_title Head Kornelyuk Olexander Ivanovych, Registration Date 29-03-2018 Organization Institute of Molecular Biology and Genetics of NASU popup.description2 For MolDynGrid over the previous stages of the project, a number of methods have already been identified and tools have been introduced to use Cloud technologies that have solved the problem of software installation on grid resources. The further objectives of the project are to refine the existing ones and develop new methods for expanding the range of possible Cloud and Grid resources used to calculate the MolDynGrid overhead tasks. Currently, in the Ukrainian national grid segment, using the integrated environment of the virtual laboratory MolDynGrid, intense calculations of the molecular dynamics of proteins are being made, which are targets for the development of new drugs. In accordance with the specification, the following tasks are carried out and executed. Updated the billing block, which added the functionality of using MolDynSub_CLI through a web-based interface without an account, but only in the presence of a grid certificate and membership in the VO. Integrated with the MyProxyUpload utility for the WEB-Shell Rights Delegation, which now allows you to run on Windows OS. In the IMBG cluster, we have installed the S2 program we wrote and adapted for grid operation. Also, integration with the database of MD trajectories and NMR spectra with analytical block has been added. As a result of the research work on the expansion of the capabilities of the computing cluster IMBiG of the National Academy of Sciences of Ukraine, the establishment of grid services has been carried out, which significantly expands the capabilities of Ukrainian scientists to carry out analytical calculations in research on molecular dynamics of biological macromolecules at the present level and create new opportunities not only to use the infrastructure of the UNG productively, but also allow integration into international grid environments. Product Description popup.authors popup.nrat_date 2020-04-02 Close