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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Format: | Article |
Language: | English |
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Vilnius University Press
2004-10-01
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Series: | Nonlinear Analysis |
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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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format | Article |
id | doaj.art-a7a932e99b9546959a8ba797c16477f7 |
institution | Directory Open Access Journal |
issn | 1392-5113 2335-8963 |
language | English |
last_indexed | 2024-12-21T04:48:43Z |
publishDate | 2004-10-01 |
publisher | Vilnius University Press |
record_format | Article |
series | Nonlinear Analysis |
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 |