Abstract
Modified cyclodextrins (modified CDs), which have an appending moiety, form various conformations depending on its moiety. In this study we examined the factors that determine the conformation of modified CDs with p-dimethylaminobenzoyl and p-nitrobenzoyl moiety as a pendant (DMAB-β-CD and NB-β-CD, respectively) using computational chemistry. The structures and potential energies were calculated using molecular dynamics conformational search, and the relationship between conformation and energy calculated from force field was investigated. These calculations suggested that the conformation of the modified CDs is dominated by the opposing influences of the van der Waals energy, which favors locating the appending moiety inside the CD cavity, and the angle related to the bending energy, which favors the moiety outside the cavity.
| Original language | English |
|---|---|
| Pages (from-to) | 57-67 |
| Number of pages | 11 |
| Journal | Supramolecular Chemistry |
| Volume | 9 |
| Issue number | 1 |
| Publication status | Published - 1997 |
| Externally published | Yes |
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Keywords
- Conformation
- Modified cyclodextrin
- Molecular dynamics
- Molecular mechanics
ASJC Scopus subject areas
- Chemistry(all)
Cite this
Molecular dynamics conformational search for the factors that determine conformation of modified cyclodextrins. / Usui, Shinji; Hamasaki, Keita; Kuwabara, Tetsuo; Nakamura, Asao; Ikeda, Tsukasa; Ikeda, Hiroshi; Ueno, Akihiko; Toda, Fujio.
In: Supramolecular Chemistry, Vol. 9, No. 1, 1997, p. 57-67.Research output: Contribution to journal › Article
}
TY - JOUR
T1 - Molecular dynamics conformational search for the factors that determine conformation of modified cyclodextrins
AU - Usui, Shinji
AU - Hamasaki, Keita
AU - Kuwabara, Tetsuo
AU - Nakamura, Asao
AU - Ikeda, Tsukasa
AU - Ikeda, Hiroshi
AU - Ueno, Akihiko
AU - Toda, Fujio
PY - 1997
Y1 - 1997
N2 - Modified cyclodextrins (modified CDs), which have an appending moiety, form various conformations depending on its moiety. In this study we examined the factors that determine the conformation of modified CDs with p-dimethylaminobenzoyl and p-nitrobenzoyl moiety as a pendant (DMAB-β-CD and NB-β-CD, respectively) using computational chemistry. The structures and potential energies were calculated using molecular dynamics conformational search, and the relationship between conformation and energy calculated from force field was investigated. These calculations suggested that the conformation of the modified CDs is dominated by the opposing influences of the van der Waals energy, which favors locating the appending moiety inside the CD cavity, and the angle related to the bending energy, which favors the moiety outside the cavity.
AB - Modified cyclodextrins (modified CDs), which have an appending moiety, form various conformations depending on its moiety. In this study we examined the factors that determine the conformation of modified CDs with p-dimethylaminobenzoyl and p-nitrobenzoyl moiety as a pendant (DMAB-β-CD and NB-β-CD, respectively) using computational chemistry. The structures and potential energies were calculated using molecular dynamics conformational search, and the relationship between conformation and energy calculated from force field was investigated. These calculations suggested that the conformation of the modified CDs is dominated by the opposing influences of the van der Waals energy, which favors locating the appending moiety inside the CD cavity, and the angle related to the bending energy, which favors the moiety outside the cavity.
KW - Conformation
KW - Modified cyclodextrin
KW - Molecular dynamics
KW - Molecular mechanics
UR - http://www.scopus.com/inward/record.url?scp=0002394787&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=0002394787&partnerID=8YFLogxK
M3 - Article
AN - SCOPUS:0002394787
VL - 9
SP - 57
EP - 67
JO - Supramolecular Chemistry
JF - Supramolecular Chemistry
SN - 1061-0278
IS - 1
ER -