MOLECULAR SIMULATIONS WITH HIGH-PERFORMANCE COMPUTERS
In this article, we present the work carried out in our group on various fields of theoretical biochemistry. Our main fields of research are as follows: i) design of an algorithm fordc novo prediction of protein structure from amino-acid sequence using energetic criteria, ii) theoretical modeling o...
| Main Authors: | , , , , , , , , , , , |
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| Format: | Article |
| Language: | English |
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Gdańsk University of Technology
1997-07-01
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| Series: | TASK Quarterly |
| Subjects: | |
| Online Access: | https://journal.mostwiedzy.pl/TASKQuarterly/article/view/2324 |
| _version_ | 1828844934972571648 |
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| author | PIOTR ARŁUKOWICZ EWA BIERNAT JERZY CIARKOWSKI CEZARY CZAPLEWSKI MAŁGORZATA GROTH RAJMUND KAŹMIERKIEWICZ ADAM LIWO KATARZYNA MAKSIMIAK MAŁGORZATA NOWACKA STANISŁAW OŁDZIEJ SYLWIA RODZIEWICZ EDYTA WOŹNIAK |
| author_facet | PIOTR ARŁUKOWICZ EWA BIERNAT JERZY CIARKOWSKI CEZARY CZAPLEWSKI MAŁGORZATA GROTH RAJMUND KAŹMIERKIEWICZ ADAM LIWO KATARZYNA MAKSIMIAK MAŁGORZATA NOWACKA STANISŁAW OŁDZIEJ SYLWIA RODZIEWICZ EDYTA WOŹNIAK |
| author_sort | PIOTR ARŁUKOWICZ |
| collection | DOAJ |
| description |
In this article, we present the work carried out in our group on various fields of theoretical biochemistry. Our main fields of research are as follows: i) design of an algorithm fordc novo prediction of protein structure from amino-acid sequence using energetic criteria, ii) theoretical modeling of the structure and dynamics of neurohypophyseal-hormone receptors, iii) quantum-mechanical investigation of reactions in organic chemistry and biochemistry, and iv) theoretical conformational analysis of small peptides using experimental information. The performance of different machines, depending on the kind of calculations with special focus on the exploitation of parallelism as well as the applicability and performance of various commercial, free, and our home- made software (AMBER, GAUSSIAN, ECEPPAK, GAMESS, SYBYE, MSI/Biosym) available at TASK and the importance of graphical processing of the data are discussed.
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| first_indexed | 2024-12-12T21:17:06Z |
| format | Article |
| id | doaj.art-3e21ba25314545ffbbcf3602b2bb1e89 |
| institution | Directory Open Access Journal |
| issn | 1428-6394 |
| language | English |
| last_indexed | 2024-12-12T21:17:06Z |
| publishDate | 1997-07-01 |
| publisher | Gdańsk University of Technology |
| record_format | Article |
| series | TASK Quarterly |
| spelling | doaj.art-3e21ba25314545ffbbcf3602b2bb1e892022-12-22T00:11:43ZengGdańsk University of TechnologyTASK Quarterly1428-63941997-07-0111MOLECULAR SIMULATIONS WITH HIGH-PERFORMANCE COMPUTERSPIOTR ARŁUKOWICZ0EWA BIERNAT1JERZY CIARKOWSKI2CEZARY CZAPLEWSKI3MAŁGORZATA GROTH4RAJMUND KAŹMIERKIEWICZ5ADAM LIWO6KATARZYNA MAKSIMIAK7MAŁGORZATA NOWACKA8STANISŁAW OŁDZIEJ9SYLWIA RODZIEWICZ10EDYTA WOŹNIAK11University of Gdansk, Faculty of ChemistryUniversity of Gdansk, Faculty of ChemistryUniversity of Gdansk, Faculty of ChemistryUniversity of Gdansk, Faculty of ChemistryUniversity of Gdansk, Faculty of ChemistryUniversity of Gdansk, Faculty of ChemistryUniversity of Gdansk, Faculty of ChemistryUniversity of Gdansk, Faculty of ChemistryUniversity of Gdansk, Faculty of ChemistryUniversity of Gdansk, Faculty of ChemistryUniversity of Gdansk, Faculty of ChemistryUniversity of Gdansk, Faculty of Chemistry In this article, we present the work carried out in our group on various fields of theoretical biochemistry. Our main fields of research are as follows: i) design of an algorithm fordc novo prediction of protein structure from amino-acid sequence using energetic criteria, ii) theoretical modeling of the structure and dynamics of neurohypophyseal-hormone receptors, iii) quantum-mechanical investigation of reactions in organic chemistry and biochemistry, and iv) theoretical conformational analysis of small peptides using experimental information. The performance of different machines, depending on the kind of calculations with special focus on the exploitation of parallelism as well as the applicability and performance of various commercial, free, and our home- made software (AMBER, GAUSSIAN, ECEPPAK, GAMESS, SYBYE, MSI/Biosym) available at TASK and the importance of graphical processing of the data are discussed. https://journal.mostwiedzy.pl/TASKQuarterly/article/view/2324- |
| spellingShingle | PIOTR ARŁUKOWICZ EWA BIERNAT JERZY CIARKOWSKI CEZARY CZAPLEWSKI MAŁGORZATA GROTH RAJMUND KAŹMIERKIEWICZ ADAM LIWO KATARZYNA MAKSIMIAK MAŁGORZATA NOWACKA STANISŁAW OŁDZIEJ SYLWIA RODZIEWICZ EDYTA WOŹNIAK MOLECULAR SIMULATIONS WITH HIGH-PERFORMANCE COMPUTERS TASK Quarterly - |
| title | MOLECULAR SIMULATIONS WITH HIGH-PERFORMANCE COMPUTERS |
| title_full | MOLECULAR SIMULATIONS WITH HIGH-PERFORMANCE COMPUTERS |
| title_fullStr | MOLECULAR SIMULATIONS WITH HIGH-PERFORMANCE COMPUTERS |
| title_full_unstemmed | MOLECULAR SIMULATIONS WITH HIGH-PERFORMANCE COMPUTERS |
| title_short | MOLECULAR SIMULATIONS WITH HIGH-PERFORMANCE COMPUTERS |
| title_sort | molecular simulations with high performance computers |
| topic | - |
| url | https://journal.mostwiedzy.pl/TASKQuarterly/article/view/2324 |
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