Automated design of flexible linkers

Manion, Charles A.; Arlitt, Ryan; Campbell, Matthew I.; Tumer, Irem Y.; Stone, Rob; Greaney, P. Alex

doi:10.1039/c5dt03511b

Cited by 3 publications

(3 citation statements)

References 23 publications

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“…The SMILES format has only seen limited use in the literature for MOFs and other metal–organic compounds. SMILES strings have primarily been used in the MOF literature to enumerate linker structures, such as automating the design of flexible linkers . Searches through chemical databases, such as PubChem, can identify compatible linker molecules for constructing new MOFs in silico, which has enabled the systematic analysis of MOFs for methane storage , and high surface areas, and the design of MOF-74 analogues .…”

Section: Methodsmentioning

confidence: 99%

“…SMILES strings have primarily been used in the MOF literature to enumerate linker structures, such as automating the design of flexible linkers. 68 Searches through chemical databases, such as PubChem, 23 can identify compatible linker molecules for constructing new MOFs in silico, which has enabled the systematic analysis of MOFs for methane storage 69,70 and high surface areas, 71 and the design of MOF-74 analogues. 72 Some reports on organometallics and inorganic complexes have analyzed the metal core and organic ligands separately, similar to our MOF decomposition strategy.…”

Section: ■ Methodsmentioning

confidence: 99%

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Identification Schemes for Metal–Organic Frameworks To Enable Rapid Search and Cheminformatics Analysis

Bucior

Rosen

Harańczyk

et al. 2019

Crystal Growth & Design

166

158

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The modular nature of metal−organic frameworks (MOFs) leads to a very large number of possible structures. Highthroughput computational screening has led to a rapid increase in property data that has enabled several potential applications for MOFs, including gas storage, separations, catalysis, and other fields. Despite their rich chemistry, MOFs are typically named using an ad hoc approach, which can impede their searchability and the discovery of broad insights. In this article, we develop two systematic MOF identifiers, coined MOFid and MOFkey, and algorithms for deconstructing MOFs into their building blocks and underlying topological network. We review existing cheminformatics formats for small molecules and address the challenges of adapting them to periodic crystal structures. Our algorithms are distributed as open-source software, and we apply them here to extract insights from several MOF databases. Through the process of designing MOFid and MOFkey, we provide a perspective on opportunities for the community to facilitate data reuse, improve searchability, and rapidly apply cheminformatics analyses.

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Section: Methodsmentioning

confidence: 99%

Section: ■ Methodsmentioning

confidence: 99%

Identification Schemes for Metal–Organic Frameworks To Enable Rapid Search and Cheminformatics Analysis

Bucior

Rosen

Harańczyk

et al. 2019

Crystal Growth & Design

166

158

View full text Add to dashboard Cite

show abstract

“…Automated design [9][10][11] is a brand new method of design in the field of drilling rig design. Its aim is to simplify the design sequence to the greatest extent, thus letting the user of the product have the capability to design the product, even though he or she is not an expert in the field of machine design.…”

Section: Introductionmentioning

confidence: 99%

Automated three-dimensional design of the chuck of core drilling rigs

Wang

Ming-jun

Wen

et al. 2016

Advances in Mechanical Engineering

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Numerous construction projects have caused the rapid development of the drilling industry in China. Various types of drilling equipment are widely used in the projects and have to be designed quickly to meet the increasing demand. Based on the initial modeling, macro recording, program compilation, and interface development in the SolidWorks and Visual Basic environment, this article introduces a new method of automated design using specialty automated design software for the chuck of core drilling rigs. This secondary developed software can quickly perform design for the parts and assembly of the chuck after inputting only several parameters of the work requirements. This software simplifies and automates the design process to a great extent by embedding the laborious computing tasks into the computer program and eliminating manual drafting work. This makes the designer focus more on the work requirements, instead of modeling, drafting, calculating, and so on. This can decrease the repetitive work of mechanical designers and increase their working efficiency.

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Mechanical Properties of a Metal–Organic Framework formed by Covalent Cross-Linking of Metal–Organic Polyhedra

et al. 2018

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Overcoming the brittleness of metal–organic frameworks (MOFs) is a challenge for industrial applications. To increase the mechanical strength, MOFs have been blended with polymers to form composites. However, this also brings challenges, such as integration and integrity of MOF in the composite, which can hamper the selectivity of gas separations. In this report, an “all MOF” material with mechanical flexibility has been prepared by covalent cross-linking of metal–organic polyhedra (MOPs). The ubiquitous Cu24 isophthalate MOP has been decorated with a long alkyl chain having terminal alkene functionalities so that MOPs can be cross-linked via olefin metathesis using Grubbs second generation catalyst. Different degrees of cross-linked MOP materials have been obtained by varying the amount of catalyst in the reaction. Rheology of these structures with varying number of cross-links was performed to assess the cross-link density and its homogeneity throughout the sample. The mechanical properties were further investigated by the nanoindentation method, which showed increasing hardness with higher cross-link density. Thus, this strategy of cross-linking MOPs with covalent flexible units allows us to create MOFs of increasing mechanical strength while retaining the MOP cavities.

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Automated design of flexible linkers

Cited by 3 publications

References 23 publications

Identification Schemes for Metal–Organic Frameworks To Enable Rapid Search and Cheminformatics Analysis

Identification Schemes for Metal–Organic Frameworks To Enable Rapid Search and Cheminformatics Analysis

Automated three-dimensional design of the chuck of core drilling rigs

Mechanical Properties of a Metal–Organic Framework formed by Covalent Cross-Linking of Metal–Organic Polyhedra

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