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Behaviour of host compounds 1,2-DAX and 1,2-DAT in the presence of mixed xylene and ethylbenzene guest solvents, and comparisons with their 1,4 host derivatives
trans-N,N′ -Bis(9-phenyl-9-xanthenyl)cyclohexane-1,2-diamine (1,2-DAX) and trans-N,N′ -bis(9-phenyl-9-thioxanthenyl)cyclohexane-1,2-diamine (1,2-DAT)...
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Non-enzymatic electrochemical cholesterol sensor based on strong host-guest interactions with a polymer of intrinsic microporosity (PIM) with DFT study
Advances in materials science have accelerated the development of diagnostic tools with the last decade witnessing the development of enzyme-free...
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Testing automatic methods to predict free binding energy of host–guest complexes in SAMPL7 challenge
The design of new host–guest complexes represents a fundamental challenge in supramolecular chemistry. At the same time, it opens new opportunities...
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Ultralong organic room-temperature phosphorescence of electron-donating and commercially available host and guest molecules through efficient Förster resonance energy transfer
Ultralong organic room-temperature phosphorescence (RTP) materials have attracted tremendous attention recently due to their diverse applications....
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The bisbenzothiazole-p-tert-butylcalix[4]arene-thiourea Langmuir–Blodgett thin films: preparation, optical properties, swelling dynamics and gas sensing properties via host–guest principles
Calix[4]arene-based materials have been investigated to develop selective, sensitive, and low cost chemical sensors due to their simple, low cost...
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Host–guest interactions between poly(methylhydro-dimethylsiloxane) and solvent molecules studied by low-speed ultracentrifugation and viscometry
Low-speed ultracentrifugation data combined with viscometry results have been used in the characterization of intermolecular interactions in low...
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Thermo/pH dual-responsive micelles based on the host–guest interaction between benzimidazole-terminated graft copolymer and β-cyclodextrin-functionalized star block copolymer for smart drug delivery
Novel temperature and pH dual-sensitive amphiphilic micelles were fabricated exploiting the host–guest interaction between benzimidazole-terminated...
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Evaluation of the stability of cucurbit[8]uril-based ternary host−guest complexation in physiological environment and the fabrication of a supramolecular theranostic nanomedicine
BackgroundSupramolecular theranostics have exhibited promising potentials in disease diagnosis and therapy by taking advantages of the dynamic and...
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AMOEBA binding free energies for the SAMPL7 TrimerTrip host–guest challenge
As part of the SAMPL7 host–guest binding challenge, the AMOEBA force field was applied to calculate the absolute binding free energy for 16 charged...
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A replica exchange umbrella sampling (REUS) approach to predict host–guest binding free energies in SAMPL8 challenge
In this study, we report binding free energy calculations of various drugs-of-abuse to Cucurbit-[8]-uril as part of the SAMPL8 blind challenge....
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Binding free energy predictions in host-guest systems using Autodock4. A retrospective analysis on SAMPL6, SAMPL7 and SAMPL8 challenges
We systematically tested the Autodock4 docking program for absolute binding free energy predictions using the host-guest systems from the recent...
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trans-α,α,α′,α′-Tetraphenyl-9,10-dihydro-9,10-ethanoanthracene-11,12-dimethanol and its tetra(p-chlorophenyl) derivative: roof-shaped host compounds for the purification of aromatic C8H10 isomeric guest mixtures
Roof-shaped host compounds trans -α,α,α′,α′-tetraphenyl-9,10-dihydro-9,10-ethanoanthracene-11,12-dimethanol H3 and trans -α,α,α′,α′-tetra( p -chlorophenyl...
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Supramolecular nylon-based actuators with a high work efficiency based on host–guest complexation and the mechanoisomerization of azobenzene
Actuators, as used in materials science, can improve soft robotics. Diverse stimuli have been utilized for actuation. Among the various stimuli,...
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SAMPL7 Host–Guest Challenge Overview: assessing the reliability of polarizable and non-polarizable methods for binding free energy calculations
The SAMPL challenges focus on testing and driving progress of computational methods to help guide pharmaceutical drug discovery. However, assessment...
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Self-assembly and steric hindrance for further host–guest interactions of a tetrahedral cage FeII4L4
In this paper, a novel complex [Fe II 4 L 4 ] 8+ was designed and synthesized from subcomponent self-assembly of C 3 -symmetric...
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Biofunctional hydrogels based on host–guest interactions
Biological systems involve the most complex materials in the world. Mimicking biological systems is not an easy task. Materials researchers are...
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Solvent effects on host-guest residence time and kinetics: further insights from metadynamics simulation of Toussaintine-A unbiding from chitosan nanoparticle
Solvents play an important role in host-guest intermolecular interactions. The kinetics and residence time of Toussaintine-A (TouA) unbinding from...
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Host-guest molecular encapsulation of cucurbit[7]uril with dillapiole congeners using docking simulation and density functional theory approaches
Binding affinity and intermolecular interactions are essential characteristics that could be used to comprehend molecular recognition between...
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SAMPL7 TrimerTrip host–guest binding affinities from extensive alchemical and end-point free energy calculations
The prediction of host–guest binding affinities with computational modelling is still a challenging task. In the 7th statistical assessment of the...
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Gaussian processes regression for cyclodextrin host-guest binding prediction
Machine Learning (ML) techniques are becoming an integral part of rational drug design and discovery. Data-driven modeling regularly outperforms...
