抄録
It is well known that natural β-1,3-D-glucans take a right-handed 61 triple helix in aqueous solution. Recently, the most stable static models of β-1,3-D-glucans and β-1,3-D-glucan/polynucleotides were calculated by using the molecular orbital method to compare their hydrogen bonds, helical pitch and other structural properties. In this paper, we report the molecular dynamics simulation to understand the behavior of β-1,3-D-glucans and β-1,3-D-glucan/polynucleotides in aqueous solution under ambient pressure and at ambient temperature. The helical pitches of β-1,3-D-glucans and β-1,3-D-glucan/polynucleotides were extended by thermal fluctuation, and the degree of extensibility was strongly affected by the number of side chains attached to the β-1,3-D-glucans. The hydrogen bonds via water molecules between the side chain and the main chain and/or the side chain dominated the extension behavior. The extension of the helical pitch of a β-1,3-D-glucan/polynucleotide complex was constrained by the hydrogen bond between the phosphate groups of the polynucleotide and the hydroxyl groups of the β-1,3-D-glucan.
| 元の言語 | 英語 |
|---|---|
| ページ（範囲） | 711-718 |
| ページ数 | 8 |
| ジャーナル | KOBUNSHI RONBUNSHU |
| 巻 | 68 |
| 発行部数 | 11 |
| DOI | |
| 出版物ステータス | 出版済み - 1 1 2011 |
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All Science Journal Classification (ASJC) codes
- Chemical Engineering (miscellaneous)
- Materials Science (miscellaneous)
- Environmental Science(all)
- Polymers and Plastics
これを引用
Structural study for helical biomacromolecular complexes of β,3-D-glucans and polynucleotide by molecular dynamics simulation. / Okobira, Tadashi; Uezu, Kazuya; Sakurai, Kazuo; Shinkai, Seiji.
：: KOBUNSHI RONBUNSHU, 巻 68, 番号 11, 01.01.2011, p. 711-718.研究成果: ジャーナルへの寄稿 › 記事
}
TY - JOUR
T1 - Structural study for helical biomacromolecular complexes of β,3-D-glucans and polynucleotide by molecular dynamics simulation
AU - Okobira, Tadashi
AU - Uezu, Kazuya
AU - Sakurai, Kazuo
AU - Shinkai, Seiji
PY - 2011/1/1
Y1 - 2011/1/1
N2 - It is well known that natural β-1,3-D-glucans take a right-handed 61 triple helix in aqueous solution. Recently, the most stable static models of β-1,3-D-glucans and β-1,3-D-glucan/polynucleotides were calculated by using the molecular orbital method to compare their hydrogen bonds, helical pitch and other structural properties. In this paper, we report the molecular dynamics simulation to understand the behavior of β-1,3-D-glucans and β-1,3-D-glucan/polynucleotides in aqueous solution under ambient pressure and at ambient temperature. The helical pitches of β-1,3-D-glucans and β-1,3-D-glucan/polynucleotides were extended by thermal fluctuation, and the degree of extensibility was strongly affected by the number of side chains attached to the β-1,3-D-glucans. The hydrogen bonds via water molecules between the side chain and the main chain and/or the side chain dominated the extension behavior. The extension of the helical pitch of a β-1,3-D-glucan/polynucleotide complex was constrained by the hydrogen bond between the phosphate groups of the polynucleotide and the hydroxyl groups of the β-1,3-D-glucan.
AB - It is well known that natural β-1,3-D-glucans take a right-handed 61 triple helix in aqueous solution. Recently, the most stable static models of β-1,3-D-glucans and β-1,3-D-glucan/polynucleotides were calculated by using the molecular orbital method to compare their hydrogen bonds, helical pitch and other structural properties. In this paper, we report the molecular dynamics simulation to understand the behavior of β-1,3-D-glucans and β-1,3-D-glucan/polynucleotides in aqueous solution under ambient pressure and at ambient temperature. The helical pitches of β-1,3-D-glucans and β-1,3-D-glucan/polynucleotides were extended by thermal fluctuation, and the degree of extensibility was strongly affected by the number of side chains attached to the β-1,3-D-glucans. The hydrogen bonds via water molecules between the side chain and the main chain and/or the side chain dominated the extension behavior. The extension of the helical pitch of a β-1,3-D-glucan/polynucleotide complex was constrained by the hydrogen bond between the phosphate groups of the polynucleotide and the hydroxyl groups of the β-1,3-D-glucan.
UR - http://www.scopus.com/inward/record.url?scp=84555177359&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=84555177359&partnerID=8YFLogxK
U2 - 10.1295/koron.68.711
DO - 10.1295/koron.68.711
M3 - Article
AN - SCOPUS:84555177359
VL - 68
SP - 711
EP - 718
JO - Kobunshi Ronbunshu
JF - Kobunshi Ronbunshu
SN - 0386-2186
IS - 11
ER -