We report and rationalize the formation of gels, responsive to sodium cations or pH changes, in aqueous media by a supramolecular system constituted of an aryl extended calix[4]pyrrole receptor and the tetramethylammonium guest.
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http://dx.doi.org/10.1039/c0cc04051g | DOI Listing |
J Chem Theory Comput
January 2025
Biophysics Graduate Program, The Ohio State University, Columbus, Ohio 43210, United States.
Fragment-based quantum chemistry methods offer a means to sidestep the steep nonlinear scaling of electronic structure calculations so that large molecular systems can be investigated using high-level methods. Here, we use fragmentation to compute protein-ligand interaction energies in systems with several thousand atoms, using a new software platform for managing fragment-based calculations that implements a screened many-body expansion. Convergence tests using a minimal-basis semiempirical method (HF-3c) indicate that two-body calculations, with single-residue fragments and simple hydrogen caps, are sufficient to reproduce interaction energies obtained using conventional supramolecular electronic structure calculations, to within 1 kcal/mol at about 1% of the computational cost.
View Article and Find Full Text PDFInorg Chem
January 2025
School of Chemistry and Environmental Engineering, Changchun University of Science and Technology, Changchun 130022, People's Republic of China.
Langmuir
January 2025
Department of Chemistry, National Institute of Technology, Rourkela, Odisha 769008, India.
Bile salts (BS) are naturally occurring steroidal biosurfactants. The ease of functionalization of BSs has boosted their use as inexpensive building blocks for the fabrication of a broad set of value-added soft functional materials. In the present work, three fluorescent bile acid (FBA) derivatives have been synthesized by conjugating anthracene at the side chain of lithocholic acid, deoxycholic acid, and cholic acid to understand the effect of the nature of the steroid nucleus on their physicochemical properties.
View Article and Find Full Text PDFChemistry
January 2025
Shanghai University, Chemistry, 99 Shang-da Road, 200444, Shanghai, CHINA.
Pillararenes and their derivatives have emerged in supramolecular chemistry as unique macrocycles for applications in host-guest chemistry, materials science and biomimetics. Many variations have been conceived and synthesized in recent years and in this review, we relate progress in water-soluble versions: leaning towerarenes, extended-pillararenes, biphenarenes, helicarenes and octopusarenes. These are applied in targeted drug delivery, selective uptake and release of aromatic guests, fabrication of gold/silver and mesoporous silica nanoparticles, cell imaging, pollutant separation, biomedicine (e.
View Article and Find Full Text PDFColloids Surf B Biointerfaces
December 2024
Beijing National Laboratory for Molecular Sciences (BNLMS), CAS Key Lab of Colloid, Interface and Chemical Thermodynamics, Institute of Chemistry, Chinese Academy of Sciences, Beijing 100190, China; University of Chinese Academy of Sciences, Beijing 100049, China. Electronic address:
Significant progress has been achieved with diversity of short peptide supramolecular assemblies. However, their programmable phase modulation by single stimulus remains a great challenge. Herein, we demonstrate a dipeptide supramolecular system undergoes sequentially coupled phase transitions upon hydrogen bonding association and dissociation triggered by a single fatty acid.
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