A General Picture of Cucurbit[8]uril Host-Guest Binding [PDF]
, 2021 Describing, understanding, and designing complex interaction networks within macromolecular systems remain challenging in modern chemical research. Host-guest systems, despite their relative simplicity in both the structural feature and interaction ...
Qiaole, He +3 more
core +1 more source
Calculating Binding Free Energies in Model Host-Guest Systems with Unrestrained Advanced Sampling [PDF]
, 2023 Host--guest interactions are important to the design of pharmaceuticals, and more broadly to soft materials, as they can enable targeted, strong, and specific interactions between molecules. The binding process between host and guest may be classified as
Jonathan K., Whitmer +2 more
core +1 more source
Host-Guest Interactions on Electrode Surfaces for Immobilization of Molecular Catalysts [PDF]
, 2020 The strategy of anchoring molecular catalysts on electrode surfaces combines the high selectivity and activity of molecular systems with the practicality of heterogeneous systems.
Renato Zenobi (8699603) +10 more
core +3 more sources
A General Picture of Cucurbit[8]uril Host-Guest Binding: Recalibrating Bonded Interactions [PDF]
, 2021 Atomic-level understanding of the dynamical feature of host-guest interactions remains a central challenge in supramolecular chemistry. The remarkable guest binding behavior of the Cucurbiturils family of supramolecular containers makes them promising ...
Qiaole, He +5 more
core +1 more source
SAMPL7 TrimerTrip Host-Guest Binding Poses and Binding Affinities from Spherical-Coordinates-Biased Simulations [PDF]
, 2020 Host-guest binding remains a major challenge in modern computational modelling. The newest 7th statistical assessment of the modeling of proteins and ligands (SAMPL) challenge contains a new series of host-guest systems.
Zhaoxi, Sun
core +1 more source
Tuning Potential Functions to Host–Guest Binding Data [PDF]
, 2023 Software to more rapidly and accurately predict protein--ligand binding affinities is of high interest for early-stage drug discovery, and physics-based methods are among the most widely used technologies for this purpose.
Matthew, Thompson +7 more
core +2 more sources
Molecular Environment Specific Atomic Charges Improve Binding Affinity Predictions of SAMPL5 Host-Guest Systems [PDF]
, 2021 Host-guest systems are widely used in benchmarks as model systems to improve computational methods for absolute binding free energy predictions.
Luis, Macaya +2 more
core +2 more sources
Encapsulation in Charged Droplets Generates Distorted Host-Guest Complexes [PDF]
, 2023 The ability of various hydrogen-bonded resorcinarene-based capsules to bind alkylbisDABCOnium (DnD) guests of different lengths was investigated in solution and in the gas phase.
Agnieszka , Szumna +2 more
core +2 more sources
HOST-GUEST CHEMISTRY OF CUCURBITURIL.
, 1981 HOST-GUEST CHEMISTRY OF ...
NENG-YANG. SHIH (7966631)
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Synthesis and Guest-Binding Properties of pH/Reduction Dual-Responsive Cyclophane Dimer
Molecules, 2021 A water-soluble cyclophane dimer having two disulfide groups as a reduction-responsive cleavable bond as well as several acidic and basic functional groups as a pH-responsive ionizable group 1 was successfully synthesized.
Osamu Hayashida +2 more
doaj +1 more source