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
N1 - Funding Information:
This work was supported by Grant-in-Aid for Scientific Research from the Ministry of Education, Science, Culture, and Sports of Japan.
Copyright:
Copyright 2020 Elsevier B.V., All rights reserved.
PY - 1998
Y1 - 1998
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
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U2 - 10.1080/10610279808034967
DO - 10.1080/10610279808034967
M3 - Article
AN - SCOPUS:0002394787
VL - 9
SP - 57
EP - 67
JO - Supramolecular Chemistry
JF - Supramolecular Chemistry
SN - 1061-0278
IS - 1
ER -