MOLECULAR DYNAMIC SIMULATION OF PEPTIDE POLYELECTROLYTES
The paper deals with investigation of the conformational properties of some charged homopolypeptides in dilute aqueous solutions by computer simulation. A method of molecular dynamics for the full-atomic models of polyaspartic acid and polylysine with explicit account of water and counter-ions is us...
| Main Authors: | , , , |
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| Format: | Article |
| Language: | English |
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Saint Petersburg National Research University of Information Technologies, Mechanics and Optics (ITMO University)
2014-07-01
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| Series: | Naučno-tehničeskij Vestnik Informacionnyh Tehnologij, Mehaniki i Optiki |
| Subjects: | |
| Online Access: | http://ntv.ifmo.ru/file/article/10389.pdf |
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| author | I. M. Neelov A. A. Mistonova A. Y. Khvatov V. V. Bezrodny |
| author_facet | I. M. Neelov A. A. Mistonova A. Y. Khvatov V. V. Bezrodny |
| author_sort | I. M. Neelov |
| collection | DOAJ |
| description | The paper deals with investigation of the conformational properties of some charged homopolypeptides in dilute aqueous solutions by computer simulation. A method of molecular dynamics for the full-atomic models of polyaspartic acid and polylysine with explicit account of water and counter-ions is used for this purpose. For systems containing these polypeptides we calculated time trajectories and the size, shape, distribution functions and time correlation functions of inertia radius and the distances between the ends of peptide chains. We have also calculated the solvatation characteristics of considered polyelectrolytes. We have found out that polyaspartic acid in dilute aqueous solution has more compact structure and more spherical shape than polylysine. We have shown that these differences are due to different interaction between the polypeptides and water molecules (in particular, the quality and quantity of hydrogen bonds formed by these peptides with water), and the difference in an amount of ion pairs formed by the charged groups of the peptides and counter-ions. The obtained results should be taken into account for elaboration of new products based on the investigated peptides and their usage in various industrial and biomedical applications. |
| first_indexed | 2024-12-17T02:18:33Z |
| format | Article |
| id | doaj.art-b068116b7e8c4b988883770f5d028fc9 |
| institution | Directory Open Access Journal |
| issn | 2226-1494 2500-0373 |
| language | English |
| last_indexed | 2024-12-17T02:18:33Z |
| publishDate | 2014-07-01 |
| publisher | Saint Petersburg National Research University of Information Technologies, Mechanics and Optics (ITMO University) |
| record_format | Article |
| series | Naučno-tehničeskij Vestnik Informacionnyh Tehnologij, Mehaniki i Optiki |
| spelling | doaj.art-b068116b7e8c4b988883770f5d028fc92022-12-21T22:07:19ZengSaint Petersburg National Research University of Information Technologies, Mechanics and Optics (ITMO University)Naučno-tehničeskij Vestnik Informacionnyh Tehnologij, Mehaniki i Optiki2226-14942500-03732014-07-01144169175MOLECULAR DYNAMIC SIMULATION OF PEPTIDE POLYELECTROLYTESI. M. NeelovA. A. MistonovaA. Y. KhvatovV. V. BezrodnyThe paper deals with investigation of the conformational properties of some charged homopolypeptides in dilute aqueous solutions by computer simulation. A method of molecular dynamics for the full-atomic models of polyaspartic acid and polylysine with explicit account of water and counter-ions is used for this purpose. For systems containing these polypeptides we calculated time trajectories and the size, shape, distribution functions and time correlation functions of inertia radius and the distances between the ends of peptide chains. We have also calculated the solvatation characteristics of considered polyelectrolytes. We have found out that polyaspartic acid in dilute aqueous solution has more compact structure and more spherical shape than polylysine. We have shown that these differences are due to different interaction between the polypeptides and water molecules (in particular, the quality and quantity of hydrogen bonds formed by these peptides with water), and the difference in an amount of ion pairs formed by the charged groups of the peptides and counter-ions. The obtained results should be taken into account for elaboration of new products based on the investigated peptides and their usage in various industrial and biomedical applications.http://ntv.ifmo.ru/file/article/10389.pdfpolyelectrolytespeptidescomputer simulationmolecular dynamics method |
| spellingShingle | I. M. Neelov A. A. Mistonova A. Y. Khvatov V. V. Bezrodny MOLECULAR DYNAMIC SIMULATION OF PEPTIDE POLYELECTROLYTES Naučno-tehničeskij Vestnik Informacionnyh Tehnologij, Mehaniki i Optiki polyelectrolytes peptides computer simulation molecular dynamics method |
| title | MOLECULAR DYNAMIC SIMULATION OF PEPTIDE POLYELECTROLYTES |
| title_full | MOLECULAR DYNAMIC SIMULATION OF PEPTIDE POLYELECTROLYTES |
| title_fullStr | MOLECULAR DYNAMIC SIMULATION OF PEPTIDE POLYELECTROLYTES |
| title_full_unstemmed | MOLECULAR DYNAMIC SIMULATION OF PEPTIDE POLYELECTROLYTES |
| title_short | MOLECULAR DYNAMIC SIMULATION OF PEPTIDE POLYELECTROLYTES |
| title_sort | molecular dynamic simulation of peptide polyelectrolytes |
| topic | polyelectrolytes peptides computer simulation molecular dynamics method |
| url | http://ntv.ifmo.ru/file/article/10389.pdf |
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