Registration Number
0211U006183,
0110U005175
, R & D reports
Title
Grid computing for bioinformatic cytoskeleton research and efficient virtual screening of new anti-microtubule agents for pharmaceutical and plant protection purposes
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Head
Blume Ya.B.,
Registration Date
28-02-2011
Organization
Institute of Food Biotechnology and Cenomics of the National Academy of Sciences of Ukraine
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An bioinformatic research of primary sequences of human alpha-and beta-tubulin was performed. Based on PDB-data, spatial structure of several plant cytoskeleton proteins was reconstructed: alpha-tubulin from Avena sativa, FtsZ-protein from Arabidopsis thaliana, etc. The structure of binding site for nine dynitroanilin compounds in molecule of A. thaliana FtsZ-protein cytosolic form was specified. Identified and analyzed 26 compounds, forming complex with A. sativa alpha-tubulin. Obtained complex was verificated on the ground of results of molecular dynamics calculations in Grid. Efficiency of CPU and GPU computations of molecular docking was studied.
Product Description
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Ємець А.І.
Демчук О.М.
Карпов П.А.
Пидюра М.О.
Раєвський О.В.
Самофалова Д.О.
Співак С.І.
Чехович О.Г.
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2020-04-02
