Modeling of helix formation in peptides containing aspartic and glutamic residues
In present work we used the methods of molecular dynamics simulations and quantum chemistry to study the concept, according to which aspartic and glutamic residues play a key role in initiation of helix formation in oligopeptides. It has been shown, that the first turn of the alpha-helix can be orga...
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| Format: | Article |
| Language: | Russian |
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Institute of Computer Science
2010-03-01
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| Series: | Компьютерные исследования и моделирование |
| Subjects: | |
| Online Access: | http://crm.ics.org.ru/uploads/crm/crm2010-1/crm10110.pdf |
| _version_ | 1818925445384503296 |
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| author | Maksim Sergeevich Kondratyev Artem V. Kabanov Vladislav Mikhailovich Komarov |
| author_facet | Maksim Sergeevich Kondratyev Artem V. Kabanov Vladislav Mikhailovich Komarov |
| author_sort | Maksim Sergeevich Kondratyev |
| collection | DOAJ |
| description | In present work we used the methods of molecular dynamics simulations and quantum chemistry to study the concept, according to which aspartic and glutamic residues play a key role in initiation of helix formation in oligopeptides. It has been shown, that the first turn of the alpha-helix can be organized from various amino acid sequences with Asp and Glu residues on the N-terminus. Thermodynamic properties of such a process were analyzed. The obtained results do not interfere with known experimental and statistical data and they substantially elaborate present views on the processes of early peptide folding stages. |
| first_indexed | 2024-12-20T02:41:20Z |
| format | Article |
| id | doaj.art-5aabe30645614ce29d7f9c3915c57197 |
| institution | Directory Open Access Journal |
| issn | 2076-7633 2077-6853 |
| language | Russian |
| last_indexed | 2024-12-20T02:41:20Z |
| publishDate | 2010-03-01 |
| publisher | Institute of Computer Science |
| record_format | Article |
| series | Компьютерные исследования и моделирование |
| spelling | doaj.art-5aabe30645614ce29d7f9c3915c571972022-12-21T19:56:18ZrusInstitute of Computer ScienceКомпьютерные исследования и моделирование2076-76332077-68532010-03-0121839010.20537/2076-7633-2010-2-1-83-901653Modeling of helix formation in peptides containing aspartic and glutamic residuesMaksim Sergeevich KondratyevArtem V. KabanovVladislav Mikhailovich KomarovIn present work we used the methods of molecular dynamics simulations and quantum chemistry to study the concept, according to which aspartic and glutamic residues play a key role in initiation of helix formation in oligopeptides. It has been shown, that the first turn of the alpha-helix can be organized from various amino acid sequences with Asp and Glu residues on the N-terminus. Thermodynamic properties of such a process were analyzed. The obtained results do not interfere with known experimental and statistical data and they substantially elaborate present views on the processes of early peptide folding stages.http://crm.ics.org.ru/uploads/crm/crm2010-1/crm10110.pdfalpha-helixamino acidsmolecular dynamics simulationquantum chemistryH-bonding |
| spellingShingle | Maksim Sergeevich Kondratyev Artem V. Kabanov Vladislav Mikhailovich Komarov Modeling of helix formation in peptides containing aspartic and glutamic residues Компьютерные исследования и моделирование alpha-helix amino acids molecular dynamics simulation quantum chemistry H-bonding |
| title | Modeling of helix formation in peptides containing aspartic and glutamic residues |
| title_full | Modeling of helix formation in peptides containing aspartic and glutamic residues |
| title_fullStr | Modeling of helix formation in peptides containing aspartic and glutamic residues |
| title_full_unstemmed | Modeling of helix formation in peptides containing aspartic and glutamic residues |
| title_short | Modeling of helix formation in peptides containing aspartic and glutamic residues |
| title_sort | modeling of helix formation in peptides containing aspartic and glutamic residues |
| topic | alpha-helix amino acids molecular dynamics simulation quantum chemistry H-bonding |
| url | http://crm.ics.org.ru/uploads/crm/crm2010-1/crm10110.pdf |
| work_keys_str_mv | AT maksimsergeevichkondratyev modelingofhelixformationinpeptidescontainingasparticandglutamicresidues AT artemvkabanov modelingofhelixformationinpeptidescontainingasparticandglutamicresidues AT vladislavmikhailovichkomarov modelingofhelixformationinpeptidescontainingasparticandglutamicresidues |