Modeling the Enantioselective Enzymatic Reaction with Modified Genetic Docking Algorithm

The handling algorithms for molecular interaction and docking is of increasing involvement in biological processes modeling. Genetic algorithm, in particular, improves the computation models and leads to more effective and robust calculations. An example of genetic algorithm application for the trea...

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Main Authors: A. Žiemys, L. Rimkutė, J. Kulys
Format: Article
Language:English
Published: Vilnius University Press 2004-10-01
Series:Nonlinear Analysis
Subjects:
Online Access:http://www.zurnalai.vu.lt/nonlinear-analysis/article/view/15151
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author A. Žiemys
L. Rimkutė
J. Kulys
author_facet A. Žiemys
L. Rimkutė
J. Kulys
author_sort A. Žiemys
collection DOAJ
description The handling algorithms for molecular interaction and docking is of increasing involvement in biological processes modeling. Genetic algorithm, in particular, improves the computation models and leads to more effective and robust calculations. An example of genetic algorithm application for the treatment of enantioselective enzymatic (peroxidase catalyzed) reaction is rendered. The performed modeling revealed the substrate structure influence to the docking in the enzyme active center and provided an explanation to the mechanism of peroxidase-catalyzed asymmetric oxidation reaction. The comparison of modeling results with published experimental data revealed the effectiveness of used algorithm, its suitability for solving problems for enantioselective enzymatic reactions modeling and its relevance to provide the rational design of fine prechiral compounds based targets.
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spelling doaj.art-a7a932e99b9546959a8ba797c16477f72022-12-21T19:15:31ZengVilnius University PressNonlinear Analysis1392-51132335-89632004-10-019410.15388/NA.2004.9.4.15151Modeling the Enantioselective Enzymatic Reaction with Modified Genetic Docking AlgorithmA. Žiemys0L. Rimkutė1J. Kulys2Vytautas Magnus University; Institute of Biochemistry, LithuaniaVytautas Magnus University, LithuaniaInstitute of Biochemistry; Vilnius Gediminas Technical University, LithuaniaThe handling algorithms for molecular interaction and docking is of increasing involvement in biological processes modeling. Genetic algorithm, in particular, improves the computation models and leads to more effective and robust calculations. An example of genetic algorithm application for the treatment of enantioselective enzymatic (peroxidase catalyzed) reaction is rendered. The performed modeling revealed the substrate structure influence to the docking in the enzyme active center and provided an explanation to the mechanism of peroxidase-catalyzed asymmetric oxidation reaction. The comparison of modeling results with published experimental data revealed the effectiveness of used algorithm, its suitability for solving problems for enantioselective enzymatic reactions modeling and its relevance to provide the rational design of fine prechiral compounds based targets.http://www.zurnalai.vu.lt/nonlinear-analysis/article/view/15151peroxidaseenantioselectivitymodelinggenetic algorithm
spellingShingle A. Žiemys
L. Rimkutė
J. Kulys
Modeling the Enantioselective Enzymatic Reaction with Modified Genetic Docking Algorithm
Nonlinear Analysis
peroxidase
enantioselectivity
modeling
genetic algorithm
title Modeling the Enantioselective Enzymatic Reaction with Modified Genetic Docking Algorithm
title_full Modeling the Enantioselective Enzymatic Reaction with Modified Genetic Docking Algorithm
title_fullStr Modeling the Enantioselective Enzymatic Reaction with Modified Genetic Docking Algorithm
title_full_unstemmed Modeling the Enantioselective Enzymatic Reaction with Modified Genetic Docking Algorithm
title_short Modeling the Enantioselective Enzymatic Reaction with Modified Genetic Docking Algorithm
title_sort modeling the enantioselective enzymatic reaction with modified genetic docking algorithm
topic peroxidase
enantioselectivity
modeling
genetic algorithm
url http://www.zurnalai.vu.lt/nonlinear-analysis/article/view/15151
work_keys_str_mv AT aziemys modelingtheenantioselectiveenzymaticreactionwithmodifiedgeneticdockingalgorithm
AT lrimkute modelingtheenantioselectiveenzymaticreactionwithmodifiedgeneticdockingalgorithm
AT jkulys modelingtheenantioselectiveenzymaticreactionwithmodifiedgeneticdockingalgorithm