Combined Nuclear Magnetic Resonance and Molecular Dynamics Study of Methane Adsorption in M-2(dobdc) Metal-Organic Frameworks
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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, ...
Almost half of the proteome of living organisms is constituted of metalloproteins. Unfortunately, the ability of the current generation of molecular dynamics pairwise-additive forcefields to properly describe metal pockets is severely lacking due to the in ...
The phenomenon of magnetism is one of the key components of today's technological progress. Magnetic interactions and magnetic materials are essential for the scientific disciplines of physics, chemistry and biology, making this subject truly multidiscipli ...
A pulsed field gradient NMR (= nuclear magnetic resonance) method using stimulated echoes for determining the translational isotropic or anisotropic diffusion coefficient of a molecule or supramolecular assembly or the flow rate and direction of fluids con ...
Chemoselective autoxidation of 4-imino-1,5-dimethyl-3-(4-nitrophenyl) imidazolidin-2-one (1b) to its 5-hydroxy derivative 2 occurred in solutions of DMSO-d(6), acetonitrile-d(3) or refluxing ethanol. Also bis(imidazolidin-5-yl) peroxide 5 was isolated as a ...
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 ...
Self-diffusion NMR spectroscopy and relaxometry have been employed to study fragrance encapsulation in water-soluble, amphiphilic star block copolymers. Diffusion coefficients of four different fragrance molecules in the free form and in the presence of th ...
Internal motions in proteins, such as oscillations of internuclear vectors u(NiHiN) of amide bonds about their equil. position, can be characterized by a local order parameter. This dynamic parameter can be detd. exptl. by measuring the longitudinal and tr ...
Broadband transient absorption (TA) spectroscopy, three-pulse photon echo peak shift (3PEPS), and anisotropy decay measurements were used to study the solvation dynamics in bulk water and interfacial water at ZrO2 surfaces, using Eosin Y as a probe. The 3P ...