Strength and Nature of Host‐Guest Interactions in Metal‐Organic Frameworks from a Quantum‐Chemical Perspective

Ernst, Michelle; Gryn’ova, Ganna

doi:10.1002/cphc.202200098

Cited by 12 publications

(18 citation statements)

References 76 publications

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“…This issue is addressed by turning to smaller, finite cluster models of the adsorption sites, identified in molecular docking, and treating them at higher levels of theory. While such finite cluster models neglect the periodicity of the MOFs and the guest-guest interactions, they are generally able to accurately capture the local host-guest interactions 16 .…”

Section: Adsorption Geometrymentioning

confidence: 99%

“…We have recently compared cluster and periodic results for two exemplary MOFguest systems, and found that the cluster model is qualitatively able to reproduce the periodic results and is useful to analyse the host-guest interactions. 16 In this work, we transfer the well-established method (and implementation) of molecular docking to the field of MOF-guest complexes. The software AutoDock v4.2.6, originally designed for protein-ligand binding, is used in the initial screening of various adsorption sites of guest molecules inside MOF pores.…”

Section: Introductionmentioning

confidence: 99%

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Locating guest molecules inside metal-organic framework pores with a multiscale computational approach

Ernst

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Gnägi

et al. 2022

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Molecular docking has traditionally mostly been employed in the field of protein-ligand binding. Here, we extend this method, in combination with DFT-level geometry optimizations, to locate guest molecules inside the pores of metal-organic frameworks. The position and nature of the guest molecules tune the physicochemical properties of the host-guest systems. Therefore, it is essential to be able to reliably locate them to rationally enhance the performance of the known metal-organic frameworks and facilitate new material discovery. The results obtained with this novel method are compared to experimental structures. We show that the presented method can, in general, accurately locate adsorption sites and structures of the guests. We therefore propose our approach as a computational alternative when no experimental structures of guest-loaded MOFs are available. Additional information on the adsorption strength in the studied host-guest systems emerges from the computed interaction energies. Our findings provide the basis for other computational studies on MOF-guest systems and contribute to a better understanding of the structure-interaction-property interplay associated with them.

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Section: Adsorption Geometrymentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Locating guest molecules inside metal-organic framework pores with a multiscale computational approach

Ernst

Poręba

Gnägi

et al. 2022

Preprint

Self Cite

View full text Add to dashboard Cite

show abstract

“…We have recently compared cluster and periodic results for two exemplary MOF−guest systems and found that the cluster model is qualitatively able to reproduce the periodic results and is useful to analyze the host−guest interactions. 16 In this work, we applied the method (and implementation) of molecular docking, which is well-established in protein− This new approach is validated by comparing the structures, obtained here via multilevel simulations, to five experimentally determined MOF−guest structures deposited in the Cambridge Structural Database (CSD). We discuss how computational modeling can be used as an efficient tool to elucidate where, in which conformation, and how strongly the guest molecule is adsorbed.…”

Section: ■ Introductionmentioning

confidence: 99%

“…Although we consider a periodic framework, these features are sufficiently local and can be properly represented with a finite cluster model, which allows for a much broader set of computational tools to be employed. We have recently compared cluster and periodic results for two exemplary MOF–guest systems and found that the cluster model is qualitatively able to reproduce the periodic results and is useful to analyze the host–guest interactions …”

Section: Introductionmentioning

confidence: 99%

Locating Guest Molecules inside Metal–Organic Framework Pores with a Multilevel Computational Approach

et al. 2022

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Molecular docking has traditionally mostly been employed in the field of protein−ligand binding. Here, we extend this method, in combination with DFT-level geometry optimizations, to locate guest molecules inside the pores of metal−organic frameworks. The position and nature of the guest molecules tune the physicochemical properties of the host−guest systems. Therefore, it is essential to be able to reliably locate them to rationally enhance the performance of the known metal−organic frameworks and facilitate new material discovery. The results obtained with this approach are compared to experimental data. We show that the presented method can, in general, accurately locate adsorption sites and structures of the host−guest complexes. We therefore propose our approach as a computational alternative when no experimental structures of guest-loaded MOFs are available. Additional information on the adsorption strength in the studied host−guest systems emerges from the computed interaction energies. Our findings provide the basis for other computational studies on MOF−guest systems and contribute to a better understanding of the structure−interaction−property interplay associated with them.

show abstract

“…We have recently compared cluster and periodic results for two exemplary MOF-guest systems, and found that the cluster model is qualitatively able to reproduce the periodic results and is useful to analyse the host-guest interactions. 16 In this work, we applied the method (and implementation) of molecular docking, which is wellestablished in protein-ligand binding, to the field of MOF-guest complexes. The software AutoDock v4.2.6, originally designed for protein-ligand binding, is used in the initial screening of various adsorption sites of guest molecules inside MOF pores.…”

Section: Introductionmentioning

confidence: 99%

Locating Guest Molecules inside Metal-Organic Framework Pores with a Multilevel Computational Approach

Ernst

Poręba

Gnägi

et al. 2022

Preprint

View full text Add to dashboard Cite

Molecular docking has traditionally mostly been employed in the field of protein- ligand binding. Here, we extend this method, in combination with DFT-level geometry optimizations, to locate guest molecules inside the pores of metal-organic frameworks. The position and nature of the guest molecules tune the physicochemical properties of the host-guest systems. Therefore, it is essential to be able to reliably locate them to rationally enhance the performance of the known metal-organic frameworks and facilitate new material discovery. The results obtained with this approach are compared to experimental data. We show that the presented method can, in general, accurately locate adsorption sites and structures of the host-guest complexes. We therefore propose our approach as a computational alternative when no experimental structures of guest-loaded MOFs are available. Additional information on the adsorption strength in the studied host-guest systems emerges from the computed interaction energies. Our findings provide the basis for other computational studies on MOF-guest systems and contribute to a better understanding of the structure-interaction-property interplay associated with them.

show abstract

Strength and Nature of Host‐Guest Interactions in Metal‐Organic Frameworks from a Quantum‐Chemical Perspective

Cited by 12 publications

References 76 publications

Locating guest molecules inside metal-organic framework pores with a multiscale computational approach

Locating guest molecules inside metal-organic framework pores with a multiscale computational approach

Locating Guest Molecules inside Metal–Organic Framework Pores with a Multilevel Computational Approach

Locating Guest Molecules inside Metal-Organic Framework Pores with a Multilevel Computational Approach

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