On Massive Calculations of Maps of Molecular Surface of Helical Proteins and Nucleic Acids

Мұқаба

Дәйексөз келтіру

Толық мәтін

Аннотация

An approach has been developed for organizing massive calculations of the maps of a molecular surface of helical proteins and nucleic acids in the distributed computing media. Three new program codes SURFACE-2008-compact, PROT-Zcompact and DNA-RNA-Zcompact that represent modified Linux versions of codes SURFACE-2008, PROT-Z and DNA-RNA-Z were elaborated to calculate the surface maps of the helical protein molecules and the helical DNA-RNA molecules. In order to organize massive computing of a large set of molecules, the graphical interface and the input of control parameters in a dialog mode are eliminated from the SURFACE-2008, PROT-Z and DNA-RNA-Z codes. To input the control parameters and to run codes SURFACE-2008-compact, PROT-Zcompact and DNA-RNA-Zcompact, a special script-program has been implemented. For graphical presentation and further analysis of the maps obtained in such a way corresponding full versions of codes SURFACE-2008, PROT-Z and DNA-RNA-Z are used. The investigation has been supported by a grant of the RFBR 07-07-234.

Авторлар туралы

O Afanasiev

Joint Institute for Nuclear Research

Email: olegafan@jinr.ru
Лаборатория информационных технологий; Объединённый институт ядерных исследований; Joint Institute for Nuclear Research

P Zrelov

Joint Institute for Nuclear Research

Email: zrelov@jinr.ru
Лаборатория информационных технологий; Объединённый институт ядерных исследований; Joint Institute for Nuclear Research

V Ivanov

Joint Institute for Nuclear Research

Email: ivanov@jinr.ru
Лаборатория информационных технологий; Объединённый институт ядерных исследований; Joint Institute for Nuclear Research

V Stepanenko

Joint Institute for Nuclear Research

Email: vstep@jinr.ru
Лаборатория информационных технологийОбъединённый институт ядерных исследований; Объединённый институт ядерных исследований; Joint Institute for Nuclear Research

R Polozov

Institute of Theoretical and Experimental BiophysicsRussian Academy of Sciences

Email: polrob@mail.ru
Institute of Theoretical and Experimental BiophysicsRussian Academy of Sciences

Yu Chirgadze

Institute of Protein ResearchRussian Academy of Sciences

Email: chir@vega.protres.ru
Institute of Protein ResearchRussian Academy of Sciences

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