Published December 3, 2018 | Version v1
Dataset Open

Molecular Dynamics simulation data for the article "Evolution of cation binding in the active sites of P-loop nucleoside triphosphatases in relation to the basic catalytic mechanism"

Creators

  • 1. School of Physics, University of Osnabrück, D-49069 Osnabrück, Germany, A.N. Belozersky Institute of Physico-Chemical Biology, Lomonosov Moscow State University, Moscow 119992, Russia
  • 2. Semenov Institute of Chemical Physics, Russian Academy of Sciences, Moscow 119991, Russia
  • 3. National Center for Biotechnology Information, National Library of Medicine, National Institutes of Health, Bethesda, Maryland 20894, USA
  • 4. School of Bioengineering and Bioinformatics, Lomonosov Moscow State University, Moscow 119992, Russia
  • 5. School of Physics, University of Osnabrück, D-49069 Osnabrück, Germany, A.N. Belozersky Institute of Physico-Chemical Biology, Lomonosov Moscow State University, Moscow 119992, Russia

Description

Zipped archives with MD simulation data for the article "Evolution of cation binding in the active sites of P-loop nucleoside triphosphatases in relation to the basic catalytic mechanism" (eLife, accepted).

Notes

The calculations were carried out using the equipment of the shared research facilities of HPC computing resources at Lomonosov Moscow State University supported by its Development Program and the project RFMEFI62117X0011. This study was supported by the Deutsche Forschungsgemeinschaft, Federal Ministry of Education and Research of Germany, the Osnabrueck University (A.Y.M.), the German Academic Exchange Service (D.N.S.), a grant from the Russian Science Foundation (14-50-00029), and the Lomonosov Moscow State University (Development Program). M.Y.G. is supported by the Intramural Research Program of the NIH at the National Library of Medicine.

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