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Smelling Sulfur: Copper and Silver Regulate the Response of Human Odorant Receptor OR2T11 to Low-Molecular-Weight Thiols.
TLDR
It is found that human thiol receptor OR2T11 responds specifically to gas odorants t-BuSH and EtSH requiring ionic copper for its robust activation and that this role of copper is mimicked by ionic and nanoparticulate silver. Expand
Receptor- and ligand-based study of fullerene analogues: comprehensive computational approach including quantum-chemical, QSAR and molecular docking simulations.
TLDR
Fullerene derivatives were investigated by the synergic combination of three approaches: quantum-mechanical calculations, protein-ligand docking and quantitative structure-activity relationship methods, and a density functional theory method has been utilized to identify the optimal geometries and predict physico-chemical parameters of the studied compounds. Expand
Advantages and limitations of classic and 3D QSAR approaches in nano-QSAR studies based on biological activity of fullerene derivatives
TLDR
The recommendations for nano-QSAR modellers and QSAR model users to be able to determine a proper and efficient methodology to investigate biological activity of nanoparticles in order to describe the underlying interactions in the most reliable and useful manner are provided. Expand
Molecular mechanism of activation of human musk receptors OR5AN1 and OR1A1 by (R)-muscone and diverse other musk-smelling compounds
TLDR
Structural models show that OR5AN1, highly responsive to nitromusks over macrocyclic musks, stabilizes odorants by hydrogen bonding to Tyr260 of transmembrane α-helix 6 and hydrophobic interactions with surrounding aromatic residues Phe105, Phe194, and Phe207, as shown by an atom-based quantitative structure–activity relationship model. Expand
The role of metals in mammalian olfaction of low molecular weight organosulfur compounds.
TLDR
The role of metals in the detection of low molecular weight thiols, sulfides, and other organosulfur compounds, including those found in strong-smelling animal excretions and plant volatiles, and those used in gas odorization is emphasized. Expand
Quantitative structure-property relationship model leading to virtual screening of fullerene derivatives: Exploring structural attributes critical for photoconversion efficiency of polymer solar cell
Abstract The power conversion efficiency (PCE) of pure polymer solar cells (PSCs) remains low, although significantly higher values could be achieved by using PSCs as carrier donors in conjunctionExpand
Copper-mediated thiol potentiation and mutagenesis-guided modeling suggest a highly conserved copper-binding motif in human OR2M3
TLDR
An evolutionary conserved putative copper interaction motif CC/CSSH is identified, comprising two copper-binding sites in TMH5 and TMH6, together with the binding pocket for 3-mercapto-2-methylpentan-1-ol in the narrowly tuned human receptor OR2M3, to be necessary for a copper-modulated and thiol-specific function of members from three subfamilies of family 2 ORs. Expand
Encapsulation and selectivity of sulfate with a furan-based hexaazamacrocyclic receptor in water.
TLDR
The DFT calculations demonstrate that the receptor provides binding sites as hydrogen bonding donors and electrostatic positive charges for the strong binding of sulfate. Expand
Inhibitors or toxins? Large library target-specific screening of fullerene-based nanoparticles for drug design purpose.
TLDR
A series of fullerene nanoparticles that can lead to development of robust drugs for target proteins and another series that can behave as a highly toxic agent are identified. Expand
Experimental and Theoretical Studies on Halide Binding with a p-Xylyl-Based Azamacrocycle
TLDR
The results of DFT calculations performed on [H6L]6+ at M062x/6-311G (d,p) level in both gas and solvent phases suggest that the ligand binds halides with the binding energy in the order of F– > Cl– > Br– > I–, supporting the experimental data obtained from 1H NMR studies. Expand
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