Browsing by Subject "Ligands"
Now showing items 21-40 of 55
-
Article
Interesting copper(ii)-assisted transformations of 2-acetylpyridine and 2-benzoylpyridine
(2016)The reactions of various copper(ii) sources with 2-acetylpyridine, (py)(me)CO, and 2-benzoylpyridine, (py)(ph)CO, under strongly basic conditions have been studied and novel ligand transformations have been discovered. ...
-
Article
Lead halide perovskites and other metal halide complexes as inorganic capping ligands for colloidal nanocrystals
(2014)Lead halide perovskites (CH3NH3PbX3, where X = I, Br) and other metal halide complexes (MXn, where M = Pb, Cd, In, Zn, Fe, Bi, Sb) have been studied as inorganic capping ligands for colloidal nanocrystals. We present the ...
-
Article
Ligand - Based virtual screening procedure for the prediction and the identification of novel β-amyloid aggregation inhibitors using Kohonen maps and Counterpropagation Artificial Neural Networks
(2011)In this work we have developed an in silico model to predict the inhibition of β-amyloid aggregation by small organic molecules. In particular we have explored the inhibitory activity of a series of 62 N-phenylanthranilic ...
-
Article
A microporous Co2+ metal organic framework with single-crystal to single-crystal transformation properties and high CO2 uptake
(2015)The synthesis and characterization of {[Co9(INA)18(H2O)6]·11DMF·15H2O}∞ (Co9-INA·11DMF·15H2O) (INA- = the anion of isonicotinic acid) is reported. It exhibits a rigid 3D-porous structure with a Co9 repeating unit consisting ...
-
Article
A [Mn32] double-decker wheel
(2011)Inventing the double wheel: A mixed-valent [Mn32] cluster with a very rare "double-decker" wheel topology (see its metal-oxygen core: MnIII blue, MnII pink, O red) is reported. It is by far the highest-nuclearity example ...
-
Article
Molecular optimization using computational multi-objective methods
(2007)Improving the profile of a molecule for the drug-discovery process requires the simultaneous optimization of numerous, often competing objectives. Traditionally, standard chemo-informatics methods ignored this problem and ...
-
Article
Molybdenum(VI) coordination chemistry of the N,N-disubstituted bis(hydroxylamido)-1,3,5-triazine ligand, H2bihyat. Water-assisted activation of the MoVI=O bond and reversible dimerization of cis-[MoVIO2(bihyat)] to [MoVI2O 4(bihyat)2(H2O)2]
(2012)Reaction of the N,N-disubstituted bis(hydroxylamino) ligand 2,6-bis[hydroxy(methyl)amino]-4-morpholino-1,3,5-triazine (H2bihyat) with cis-[MoVIO2(acac)2] in tetrahydrofuran resulted in isolation of the mononuclear compound ...
-
Article
New antimony(III) halide complexes with dithiocarbamate ligands derived from thiuram degradation: The effect of the molecule's close contacts on in vitro cytotoxic activity
(2016)Antimony(III) halide complexes of the formulae {[SbBr(Me2DTC)2]n} (1), {[SbI(Me2DTC)2]n} (2) and {[(Me2DTC)2Sb(μ2-I)Sb(Me2DTC)2]+.I3-} (3) (Me2DTC = dimethyldithiocarbomate) were synthesized from SbX3, (X = Br or I) and ...
-
Article
New Zn 2+ metal organic frameworks with unique network topologies from the combination of trimesic acid and amino-alcohols
(2012)A series of new Zn 2+-trimesate (btc 3-) metal organic frameworks (MOFs) has been isolated in the presence of various amino-alcohols under solvothermal conditions. Thus, the reaction of ZnCl 2 with trimesic acid (H 3btc) ...
-
Article
Nickel/lanthanide single-molecule magnets: {Ni3Ln} "stars" with a ligand derived from the metal-promoted reduction of di-2-pyridyl ketone under solvothermal conditions
(2010)Unusual {NiII3LnIII(μ-OR) 6}3+ complexes with a "star" topology have been prepared with ligands derived from the metal-promoted reduction of di-2-pyridyl ketone under solvothermal conditions
-
Article
Nitric-oxide reductase: Structure and properties of the catalytic site from resonance Raman scattering
(2002)We have applied resonance Raman spectroscopy to investigate the properties of the dinuclear center of oxidized, reduced, and NO-bound nitric-oxide reductase from Paracoccus denitrificans. The spectra of the oxidized enzyme ...
-
Article
De novo drug design using multiobjective evolutionary graphs
(2009)Drug discovery and development is a complex, lengthy process, and failure of a candidate molecule can occur as a result of a combination of reasons, such as poor pharmacokinetics, lack of efficacy, or toxicity. Successful ...
-
Article
Observation of ligand transfer in ba 3 oxidase from thermus thermophilus: Simultaneous FTIR detection of photolabile heme a 3 2+-CN and transient CuB 2+-CN complexes
(2012)FTIR and light-minus-dark FTIR spectroscopy have been employed to investigate the reaction of oxidized and fully reduced ba3 oxidase with cyanide. The characterization of the structures of the bound CN- in the binuclear ...
-
Article
Observation of the equilibrium CuB-CO complex and functional implications of the transient heme a3 propionates in cytochrome ba3-CO from Thermus thermophilus. Fourier transform infrared (FTIR) and time-resolved step-scan FTIR studies
(2002)We report the first evidence for the existence of the equilibrium CuB 1+-CO species of CO-bound reduced cytochrome ba3 from Thermus thermophilus at room temperature. The frequency of the C-O stretching mode of CuB 1+-CO ...
-
Article
Pentanuclear complexes with unusual structural topologies from the initial use of two aliphatic amino-alcohol ligands in Fe chemistry
(2012)Five novel pentanuclear Fe 3+ clusters with the aliphatic amino-alcohol ligands 3-amino-1-propanol (Hap) and 2-(hydroxymethyl)piperidine (Hhmpip) [Fe 5(μ 3-Ο) 2(L) 4(O 2CR) 7] [L = ap -, R = Ph (1)
-
Article
Probing the environment of CuB in heme-copper oxidases
(2007)Time-resolved step-scan FTIR (TRS2-FTIR) and density functional theory have been applied to probe the structural dynamics of CuB in heme-copper oxidases at room temperature. The TRS2-FTIR data of cbb3 from Pseudomonas ...
-
Article
Probing the ligand recognition and discrimination environment of the globin-coupled oxygen sensor protein YddV by FTIR and time-resolved step-scan FTIR spectroscopy
(2015)YddV is a newly discovered signal transducer heme protein that recognizes O2 and CO. Structural differences in the ligand-bound heme complex in YddV reflect variations in catalytic regulation by O2 and CO. Time-resolved ...
-
Article
Proteus and the design of ligand binding sites
(2016)This chapter describes the organization and use of Proteus, a multitool computational suite for the optimization of protein and ligand conformations and sequences, and the calculation of pKα shifts and relative binding ...
-
Article
Recognition of ribonuclease A by 3′-5′-pyrophosphate-linked dinucleotide inhibitors: A molecular dynamics/continuum electrostatics analysis
(2007)The proteins of the pancreatic ribonuclease A (RNase A) family catalyze the cleavage of the RNA polymer chain. The development of RNase inhibitors is of significant interest, as some of these compounds may have a therapeutic ...
-
Article
Resonance raman spectroscopy of nitric oxide reductase and cbb3 Heme-Copper oxidase
(2008)Elucidating the structure and properties of the active sites in cbf 3 heme-copper oxidase and in nitric oxide reductase (Nor) is crucial in understanding the reaction mechanisms of oxygen and nitric oxide reduction by both ...