KOSINA, Aleš, Martin ČERNOHORSKÝ and Zdeněk KŘÍŽ. Parallelization of the Programme CICADA. In 14th Summer School on Computing Techuniques in Physics: Cluster for Computing in Physics. Praha: Fyzikální ústav AVČR, 2004, p. 26-28.
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Basic information
Original name Parallelization of the Programme CICADA
Name in Czech Paralelizace programu CICADA
Authors KOSINA, Aleš (203 Czech Republic, guarantor), Martin ČERNOHORSKÝ (203 Czech Republic) and Zdeněk KŘÍŽ (203 Czech Republic).
Edition Praha, 14th Summer School on Computing Techuniques in Physics: Cluster for Computing in Physics, p. 26-28, 2004.
Publisher Fyzikální ústav AVČR
Other information
Original language English
Type of outcome Proceedings paper
Field of Study 10600 1.6 Biological sciences
Country of publisher Czech Republic
Confidentiality degree is not subject to a state or trade secret
RIV identification code RIV/00216224:14310/04:00021378
Organization unit Faculty of Science
Keywords in English Parallelization; Single Coordinate Driving; Conformational Analysis; Grid
Tags conformational analysis, GRID, Parallelization, Single Coordinate Driving
Changed by Changed by: Mgr. Zdeněk Kříž, Ph.D., učo 2703. Changed: 22/2/2006 14:14.
Abstract
CICADA programme is based on SCD (Single Coordinate Driving) approach and is used for comformational analysis and molecular docing of small and middle sized molecules. CICADA programme was parallelized in Master-Slave approach. Results shows very good scalability even on small molecules with few rotable bonds. Programme can solve larger problems than its sequential predecessor.
Abstract (in Czech)
Program CICADA je postaven na SCD (Single Coordinate Driving) přístupu a je používán pro konformační analýzu malých a středních molekula a pro molekulární docking. Program CICADA byl paralelizován pomocí Master-Slave přístupu. Výsledky ukazují velmi dobrou škálovatelnost i na malých molekulách a několika málo rotovatelnými torzemi. Program může řešit ulohy většího rozsahu než dokázala sekvenční verze.
Links
MSM 143100005, plan (intention)Name: Strukturně-funkční vztahy biomolekul a jejich role v metabolismu
Investor: Ministry of Education, Youth and Sports of the CR, Biomolecular Structure-function Relationships and their role in the Metabolism
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