Intramolecular dynamics of [Rh-4(CO)(6)(mu-PPh2)(4)] in solution
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Side-chain carboxyl and carbonyl groups play a major role in protein interactions and enzyme catalysis. A series of C-13 relaxation experiments is introduced to study the dynamics of carboxyl and carbonyl groups in protein side chains on both fast (sub-ns) ...
Reactions of the dinuclear ruthenium complex [(p-cymene)Ru(mu-Cl)3RuCl(C2H4)(PCy3)] with phenylacetylene or tert-butylacetylene gave the vinylidene complexes [(p-cymene)Ru(mu-Cl)3RuCl(=C=CHR)(PCy3)] (R = tBu, Ph), which were characterized crystallographica ...
In order to relate the conformational dynamics of the hammerhead ribozyme to its biological function the cleavage reaction catalyzed by the hammerhead ribozyme was monitored by time-resolved nuclear magnetic resonance (NMR) spectroscopy. For this purpose, ...
We report the solution NMR structure of a designed dimetal-binding protein, di-Zn(II) DFsc, along with a secondary refinement step employing molecular dynamics techniques. Calculation of the initial NMR structural ensemble by standard methods led to distor ...
Both industrial and biochemical ammonia syntheses are thought to rely on the cooperation of multiple metals in breaking the strong triple bond of dinitrogen. Such multimetallic cooperation for dinitrogen cleavage is also the general rule for dinitrogen red ...
The syntheses and single crystal X-ray structural analysis of five novel hetero- and homometallic μ3-oxo trinuclear cluster with the formula [FeIII2MII(μ3-O)(μ-O2CCH3)6(4-Rpy)3] · x(4-Rpy) · y(CH3CN) where R ) Ph for 1(Fe2Mn),2(Fe2Fe), 3(Fe2Co), 4(Fe2Ni) a ...
The synthesis and characterization of a new metal chelator, 4-(S)-hydroxymethyl-3,6,10-tri(carboxymethyl)-3,6,10-triazadodecanedioic acid (H5EPTPACH2OH), is reported. Protonation constants for the ligand H5EPTPACH2OH and for the previously reported H5EPTPA ...
Nuclear Magnetic Resonance (NMR) spectroscopy offers many ways to investigate dynamic properties of molecules. A wide variety of experimental techniques can probe molecular dynamics on time scales that range from 10-12 to 103 seconds. Many lines of evidenc ...
The electronic structure of the selectivity filter of KcsA K(+) channel is investigated by density functional theory (DFT/BLYP) and QM/MM methods. The quantum part includes the selectivity filter, which is polarized by the electrostatic field of the enviro ...
The MCM-41 supported hydrides [( SiO)(2)TaH], 1a, and [( SiO)(2)TaH3], 1b, cleave N-H bonds of ammonia at room temperature to yield the well-defined imido amido surface complexes [( SiO)(2)Ta-(NH)(NH2)], 2, and 2 center dot NH3. Additionally, the surface s ...