Molecular modelling study of the 2:1 γ-cyclodextrin:C<inf>60</inf> complex. Dummy atoms simulating bond electron distribution

Pascal Bonnet; Ivan Beà; Carlos Jaime; Luc Morin-Allory

doi:10.1080/1061027031000140176

Molecular modelling study of the 2:1 γ-cyclodextrin:C<inf>60</inf> complex. Dummy atoms simulating bond electron distribution

Pascal Bonnet, Ivan Beà, Carlos Jaime, Luc Morin-Allory

Department of Chemistry

Research output: Contribution to journal › Article › Research › peer-review

9 Citations (Scopus)

Abstract

The 2:1 γ-cyclodextrin:C60 inclusion complex was studied by molecular dynamics simulations with the AMBER package. Dummy atoms were used to incorporate the various electron densities on the fullerene bonds into the molecular mechanics scheme. According to our MD simulations, the two γ-cyclodextrins adopt a V-shape in the complex, which strengthens some intermolecular hydrogen bonds. Fullerene interacts better with O2 than with O3 oxygens (from the secondary hydroxyl groups on C2 and C3, respectively); no interactions with glycosidic O4 were detected.

Original language	English
Pages (from-to)	251-260
Journal	Supramolecular Chemistry
Volume	15
Issue number	4
DOIs	https://doi.org/10.1080/1061027031000140176
Publication status	Published - 1 Jun 2003

Keywords

Cyclodextrins
Fullerene
Inclusion complexes
Molecular dynamics
Molecular modelling

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10.1080/1061027031000140176

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title = "Molecular modelling study of the 2:1 γ-cyclodextrin:C60 complex. Dummy atoms simulating bond electron distribution",

abstract = "The 2:1 γ-cyclodextrin:C60 inclusion complex was studied by molecular dynamics simulations with the AMBER package. Dummy atoms were used to incorporate the various electron densities on the fullerene bonds into the molecular mechanics scheme. According to our MD simulations, the two γ-cyclodextrins adopt a V-shape in the complex, which strengthens some intermolecular hydrogen bonds. Fullerene interacts better with O2 than with O3 oxygens (from the secondary hydroxyl groups on C2 and C3, respectively); no interactions with glycosidic O4 were detected.",

keywords = "Cyclodextrins, Fullerene, Inclusion complexes, Molecular dynamics, Molecular modelling",

author = "Pascal Bonnet and Ivan Be{\`a} and Carlos Jaime and Luc Morin-Allory",

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T1 - Molecular modelling study of the 2:1 γ-cyclodextrin:C60 complex. Dummy atoms simulating bond electron distribution

AU - Bonnet, Pascal

AU - Beà, Ivan

AU - Jaime, Carlos

AU - Morin-Allory, Luc

PY - 2003/6/1

Y1 - 2003/6/1

N2 - The 2:1 γ-cyclodextrin:C60 inclusion complex was studied by molecular dynamics simulations with the AMBER package. Dummy atoms were used to incorporate the various electron densities on the fullerene bonds into the molecular mechanics scheme. According to our MD simulations, the two γ-cyclodextrins adopt a V-shape in the complex, which strengthens some intermolecular hydrogen bonds. Fullerene interacts better with O2 than with O3 oxygens (from the secondary hydroxyl groups on C2 and C3, respectively); no interactions with glycosidic O4 were detected.

AB - The 2:1 γ-cyclodextrin:C60 inclusion complex was studied by molecular dynamics simulations with the AMBER package. Dummy atoms were used to incorporate the various electron densities on the fullerene bonds into the molecular mechanics scheme. According to our MD simulations, the two γ-cyclodextrins adopt a V-shape in the complex, which strengthens some intermolecular hydrogen bonds. Fullerene interacts better with O2 than with O3 oxygens (from the secondary hydroxyl groups on C2 and C3, respectively); no interactions with glycosidic O4 were detected.

KW - Cyclodextrins

KW - Fullerene

KW - Inclusion complexes

KW - Molecular dynamics

KW - Molecular modelling

U2 - 10.1080/1061027031000140176

DO - 10.1080/1061027031000140176

M3 - Article

VL - 15

SP - 251

EP - 260

JO - Supramolecular Chemistry

JF - Supramolecular Chemistry

SN - 1061-0278

IS - 4

ER -

Molecular modelling study of the 2:1 γ-cyclodextrin:C<inf>60</inf> complex. Dummy atoms simulating bond electron distribution

Abstract

Keywords

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