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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Main Authors: Maksim Sergeevich Kondratyev, Artem V. Kabanov, Vladislav Mikhailovich Komarov
Format: Article
Language:Russian
Published: Institute of Computer Science 2010-03-01
Series:Компьютерные исследования и моделирование
Subjects:
Online Access:http://crm.ics.org.ru/uploads/crm/crm2010-1/crm10110.pdf
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spelling doaj-5aabe30645614ce29d7f9c3915c571972020-11-24T21:27:00ZrusInstitute 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
collection DOAJ
language Russian
format Article
sources DOAJ
author Maksim Sergeevich Kondratyev
Artem V. Kabanov
Vladislav Mikhailovich Komarov
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
author_facet Maksim Sergeevich Kondratyev
Artem V. Kabanov
Vladislav Mikhailovich Komarov
author_sort Maksim Sergeevich Kondratyev
title 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_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_sort modeling of helix formation in peptides containing aspartic and glutamic residues
publisher Institute of Computer Science
series Компьютерные исследования и моделирование
issn 2076-7633
2077-6853
publishDate 2010-03-01
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.
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
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