Dataset Open Access

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"

Shalaeva, Daria N.; Cherepanov, Dmitry A.; Galperin, Michael Y.; Golovin, Andrey V.; Mulkidzhanyan, Armen Y.

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).

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.
Files (11.2 GB)
Name Size
ATP big runs.zip
md5:754e4416f6b325f504ff10359914db0a
3.2 GB Download
ATP restrained.zip
md5:0d6d62867c3a6ac5cad430b6412e9852
160.6 MB Download
GTP short runs.zip
md5:a1e76e497fcd856254ab631233a71773
3.5 GB Download
MnmE.zip
md5:52981ab465be620bf1daadb12b01d4bd
4.2 GB Download
README.docx
md5:82cb079d514f2a3345e29f504d837cde
19.1 kB Download
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