Exploring Host–Guest Complexation Mechanisms by a Molecular Dynamics/Quantum Mechanics/Continuum Solvent Model Approach

Renlong Ye; Xuemei Nie; Yumei Zhou; Chung F. Wong; Xuedong Gong; Wei Jiang; Weihua Tang; Yan A. Wang; Thomas Heine; Baojing Zhou

doi:10.1016/j.cplett.2016.02.006

Exploring Host–Guest Complexation Mechanisms by a Molecular Dynamics/Quantum Mechanics/Continuum Solvent Model Approach

Renlong Ye, Xuemei Nie, Yumei Zhou, Chung F. Wong, Xuedong Gong, Wei Jiang, Weihua Tang, Yan A. Wang, Thomas Heine, Baojing Zhou

University of Missouri-St. Louis

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

Abstract

We introduce a molecular dynamics/quantum mechanics/continuum solvent model (MD/QM/CSM) approach to investigate binding mechanisms of host–guest systems. The representative conformations of host, guest, and their complex generated from MD simulations at the molecular-mechanics level are used for binding free energy calculations based on a QM/CSM model. We use this approach to explore the binding mechanisms of β -cyclodextrin ( β -CD) and 2, 6-di-methyl- β -CD (DM- β -CD) with various guest molecules. Our results suggest that solvent effects play a more important role in determining the relative binding affinities of DM- β -CD than those of β -CD mainly because the former is more flexible than the latter.

Original language	American English
Journal	Chemical Physics Letters
Volume	648
DOIs	https://doi.org/10.1016/j.cplett.2016.02.006
State	Published - Jan 3 2016

Disciplines

Quantum Physics
Analytical Chemistry

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title = "Exploring Host–Guest Complexation Mechanisms by a Molecular Dynamics/Quantum Mechanics/Continuum Solvent Model Approach",

abstract = " We introduce a molecular dynamics/quantum mechanics/continuum solvent model (MD/QM/CSM) approach to investigate binding mechanisms of host–guest systems. The representative conformations of host, guest, and their complex generated from MD simulations at the molecular-mechanics level are used for binding free energy calculations based on a QM/CSM model. We use this approach to explore the binding mechanisms of β -cyclodextrin ( β -CD) and 2, 6-di-methyl- β -CD (DM- β -CD) with various guest molecules. Our results suggest that solvent effects play a more important role in determining the relative binding affinities of DM- β -CD than those of β -CD mainly because the former is more flexible than the latter. ",

author = "Renlong Ye and Xuemei Nie and Yumei Zhou and Wong, {Chung F.} and Xuedong Gong and Wei Jiang and Weihua Tang and Wang, {Yan A.} and Thomas Heine and Baojing Zhou",

note = "We introduce a molecular dynamics/quantum mechanics/continuum solvent model (MD/QM/CSM) approach to investigate binding mechanisms of host-guest syste...",

year = "2016",

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doi = "10.1016/j.cplett.2016.02.006",

language = "American English",

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TY - JOUR

T1 - Exploring Host–Guest Complexation Mechanisms by a Molecular Dynamics/Quantum Mechanics/Continuum Solvent Model Approach

AU - Ye, Renlong

AU - Nie, Xuemei

AU - Zhou, Yumei

AU - Wong, Chung F.

AU - Gong, Xuedong

AU - Jiang, Wei

AU - Tang, Weihua

AU - Wang, Yan A.

AU - Heine, Thomas

AU - Zhou, Baojing

N1 - We introduce a molecular dynamics/quantum mechanics/continuum solvent model (MD/QM/CSM) approach to investigate binding mechanisms of host-guest syste...

PY - 2016/1/3

Y1 - 2016/1/3

N2 - We introduce a molecular dynamics/quantum mechanics/continuum solvent model (MD/QM/CSM) approach to investigate binding mechanisms of host–guest systems. The representative conformations of host, guest, and their complex generated from MD simulations at the molecular-mechanics level are used for binding free energy calculations based on a QM/CSM model. We use this approach to explore the binding mechanisms of β -cyclodextrin ( β -CD) and 2, 6-di-methyl- β -CD (DM- β -CD) with various guest molecules. Our results suggest that solvent effects play a more important role in determining the relative binding affinities of DM- β -CD than those of β -CD mainly because the former is more flexible than the latter.

AB - We introduce a molecular dynamics/quantum mechanics/continuum solvent model (MD/QM/CSM) approach to investigate binding mechanisms of host–guest systems. The representative conformations of host, guest, and their complex generated from MD simulations at the molecular-mechanics level are used for binding free energy calculations based on a QM/CSM model. We use this approach to explore the binding mechanisms of β -cyclodextrin ( β -CD) and 2, 6-di-methyl- β -CD (DM- β -CD) with various guest molecules. Our results suggest that solvent effects play a more important role in determining the relative binding affinities of DM- β -CD than those of β -CD mainly because the former is more flexible than the latter.

UR - https://www.sciencedirect.com/science/article/pii/S0009261416300136

U2 - 10.1016/j.cplett.2016.02.006

DO - 10.1016/j.cplett.2016.02.006

M3 - Article

VL - 648

JO - Chemical Physics Letters

JF - Chemical Physics Letters

ER -

Exploring Host–Guest Complexation Mechanisms by a Molecular Dynamics/Quantum Mechanics/Continuum Solvent Model Approach

Abstract

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