In silico properties characterization of water-soluble γ-cyclodextrin bi-capped C60 complex: free energy and geometrical insights for stability and solubility

Ruyin Cao; Shanshan Wu

doi:10.1016/j.carbpol.2015.02.014

In silico properties characterization of water-soluble γ-cyclodextrin bi-capped C₆₀ complex: free energy and geometrical insights for stability and solubility

Ruyin Cao, Shanshan Wu

Biomolecular Sciences

7 Citations (Scopus)

Abstract

Cyclodextrin-related host-guest encapsulation is pivotal to modulate the solubility of C60, thereby promoting its potential therapeutic applications. Here we present a computational study on γ-cyclodextrin bi-capped C60 complex, probing characteristics for all the possible stoichiometry in aqueous solution. The potential of mean force (PMF) delineating the association process was computed, while the geometrical features of corresponding thermodynamically-favored stoichiometry are captured by molecular dynamics simulations, which provides insightful explanations to previous experimental and computational results. PMF partitioning indicates that intermolecular van der Waals dispersion forces are essential for molecular recognition and self-assembly, and the hydrogen-bonding interactions play a key role in dissolving the complex in water.

Original language	English
Journal	Carbohydrate Polymers
Volume	124
Pages (from-to)	188-195
Number of pages	8
ISSN	0144-8617
DOIs	https://doi.org/10.1016/j.carbpol.2015.02.014
Publication status	Published - 25 Jun 2015

Access to Document

10.1016/j.carbpol.2015.02.014

Cite this

@article{75927ea55b5e4c249d2b5d282f8f2db7,

title = "In silico properties characterization of water-soluble γ-cyclodextrin bi-capped C60 complex: free energy and geometrical insights for stability and solubility",

abstract = "Cyclodextrin-related host-guest encapsulation is pivotal to modulate the solubility of C60, thereby promoting its potential therapeutic applications. Here we present a computational study on γ-cyclodextrin bi-capped C60 complex, probing characteristics for all the possible stoichiometry in aqueous solution. The potential of mean force (PMF) delineating the association process was computed, while the geometrical features of corresponding thermodynamically-favored stoichiometry are captured by molecular dynamics simulations, which provides insightful explanations to previous experimental and computational results. PMF partitioning indicates that intermolecular van der Waals dispersion forces are essential for molecular recognition and self-assembly, and the hydrogen-bonding interactions play a key role in dissolving the complex in water.",

author = "Ruyin Cao and Shanshan Wu",

year = "2015",

month = jun,

day = "25",

doi = "10.1016/j.carbpol.2015.02.014",

language = "English",

volume = "124",

pages = "188--195",

journal = "Carbohydrate Polymers",

issn = "0144-8617",

publisher = "Pergamon Press",

}

TY - JOUR

T1 - In silico properties characterization of water-soluble γ-cyclodextrin bi-capped C60 complex

T2 - free energy and geometrical insights for stability and solubility

AU - Cao, Ruyin

AU - Wu, Shanshan

PY - 2015/6/25

Y1 - 2015/6/25

N2 - Cyclodextrin-related host-guest encapsulation is pivotal to modulate the solubility of C60, thereby promoting its potential therapeutic applications. Here we present a computational study on γ-cyclodextrin bi-capped C60 complex, probing characteristics for all the possible stoichiometry in aqueous solution. The potential of mean force (PMF) delineating the association process was computed, while the geometrical features of corresponding thermodynamically-favored stoichiometry are captured by molecular dynamics simulations, which provides insightful explanations to previous experimental and computational results. PMF partitioning indicates that intermolecular van der Waals dispersion forces are essential for molecular recognition and self-assembly, and the hydrogen-bonding interactions play a key role in dissolving the complex in water.

AB - Cyclodextrin-related host-guest encapsulation is pivotal to modulate the solubility of C60, thereby promoting its potential therapeutic applications. Here we present a computational study on γ-cyclodextrin bi-capped C60 complex, probing characteristics for all the possible stoichiometry in aqueous solution. The potential of mean force (PMF) delineating the association process was computed, while the geometrical features of corresponding thermodynamically-favored stoichiometry are captured by molecular dynamics simulations, which provides insightful explanations to previous experimental and computational results. PMF partitioning indicates that intermolecular van der Waals dispersion forces are essential for molecular recognition and self-assembly, and the hydrogen-bonding interactions play a key role in dissolving the complex in water.

U2 - 10.1016/j.carbpol.2015.02.014

DO - 10.1016/j.carbpol.2015.02.014

M3 - Journal article

C2 - 25839810

SN - 0144-8617

VL - 124

SP - 188

EP - 195

JO - Carbohydrate Polymers

JF - Carbohydrate Polymers

ER -

In silico properties characterization of water-soluble γ-cyclodextrin bi-capped C60 complex: free energy and geometrical insights for stability and solubility

Abstract

Access to Document

Fingerprint

Cite this

In silico properties characterization of water-soluble γ-cyclodextrin bi-capped C₆₀ complex: free energy and geometrical insights for stability and solubility