The computational prediction of protein-ligand binding affinities is of central interest in early-stage drug-discovery, and there is a widely recognized need for improved methods. Low molecular weight receptors and their ligands--i.e., host-guest systems--represent valuable test-beds for such affinity prediction methods, because their small size makes for fast calculations and relatively facile...

A novel inclusion complexes nanofibrous membrane fluorescent sensor was prepared for recognizing F- via electrospinning and host–guest interaction. The host α-cyclodextrin on the surface of electrospun nanofiber is assembled into guest azobenzene molecule which modified with probe, formation complex fixed without external force, to prepare a controllable composite detection. exhibited favourabl...

Two sets of cyan and yellow fluorescent proteins, monomeric analogues, and analogues with a weak affinity for dimerization were functionalized with supramolecular host-guest molecules by expressed protein ligation. The host-guest elements induce selective assembly of the monomeric variants into a supramolecular heterodimer. For the second set of analogues, the supramolecular host-guest system a...

Th rough their multiple roles in tourism, residents of destination communities interact with tourists at destinations. Th e consequences of these host-guest interactions are bi-directional. Much research has been done on impacts of host-guest interactions on the local community. On the other hand, few studies have evaluated how tourists' on-site behaviour and experiences are aff ected by such i...

A new resorcinarene-based hemicarcerand was developed, exhibiting pronounced flexibility in size and shape to accommodate several guest molecules. With a series of seven hemicarceplexes, investigated via single-crystal XRD, the cage molecule showed align its guests complement their electrostatic potentials adjust dimensions, according molecule‘s demand. Though forming equimolar inclusion comple...

Abstract Biomolecular systems show how host–guest binding can induce changes in molecular behavior, which turn impact the functions of system. Here we report an artificial system where dynamic adaptation during guest alters both host conformation and dynamics. The self-assembled cage employed here possesses concave walls a chirotopic cavity. Complementarity between curved surfaces fullerenes in...

Macromolecular interactions are used to form supramolecular assemblies, including through the interaction of guest-host chemical pairs. Microstructural heterogeneity has been observed within such physical hydrogels; yet, systematic investigation of the microstructure and its determining inputs are lacking. Herein, we investigated the hierarchical self-assembly of hyaluronic acid (HA) modified b...

Soft molecular host frameworks made of the hydrogen-bonded metal complex (MC) Co(NH3)(6)3+ and 4,4'-biphenyldisulfonate (BPDS) include different guest molecules to form inclusion compounds of the type (MC)2(BPDS)3.n(guest). Structurally characterized were six compounds with guest molecules of DMSO, DMF, piperidine, acetone, acetonitrile, and THF. The metal-complex sulfonate frameworks in all of...

I/O virtualization performance is an important problem in KVM. In this paper, we evaluate KVM I/O performance and propose several optimizations for improvement. First, we reduce VM Exits by merging successive I/O instructions and decreasing the frequency of timer interrupt. Second, we simplify the Guest OS by removing redundant operations when the guest OS operates in a virtual environment. We ...