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111.
Dr. Clelia Cogliati Dr. Laura Ragona Dr. Mariapina D'Onofrio Prof. Ulrich Günther Dr. Sara Whittaker Dr. Christian Ludwig Dr. Simona Tomaselli Dr. Michael Assfalg Prof. Henriette Molinari 《Chemistry (Weinheim an der Bergstrasse, Germany)》2010,16(37):11300-11310
The investigation of multi‐site ligand–protein binding and multi‐step mechanisms is highly demanding. In this work, advanced NMR methodologies such as 2D 1H–15N line‐shape analysis, which allows a reliable investigation of ligand binding occurring on micro‐ to millisecond timescales, have been extended to model a two‐step binding mechanism. The molecular recognition and complex uptake mechanism of two bile salt molecules by lipid carriers is an interesting example that shows that protein dynamics has the potential to modulate the macromolecule–ligand encounter. Kinetic analysis supports a conformational selection model as the initial recognition process in which the dynamics observed in the apo form is essential for ligand uptake, leading to conformations with improved access to the binding cavity. Subsequent multi‐step events could be modelled, for several residues, with a two‐step binding mechanism. The protein in the ligand‐bound state still exhibits a conformational rearrangement that occurs on a very slow timescale, as observed for other proteins of the family. A global mechanism suggesting how bile acids access the macromolecular cavity is thus proposed. 相似文献
112.
Kauffmann-Weiss S Gruner ME Backen A Schultz L Entel P Fähler S 《Physical review letters》2011,107(20):206105
We exploit the intrinsic structural instability of the Fe(70)Pd(30) magnetic shape memory alloy to obtain functional epitaxial films exhibiting a self-organized nanostructure. We demonstrate that coherent epitaxial straining by 54% is possible. The combination of thin film experiments and large-scale first-principles calculations enables us to establish a lattice relaxation mechanism, which is not expected for stable materials. We identify a low twin boundary energy compared to a high elastic energy as key prerequisite for the adaptive nanotwinning. Our approach is versatile as it allows to control both, nanostructure and intrinsic properties for ferromagnetic, ferroelastic, and ferroelectric materials. 相似文献
113.
Björn Bieniek Darius Pohl Ludwig Schultz Bernd Rellinghaus 《Journal of nanoparticle research》2011,13(11):5935-5946
The near-surface oxidation-induced lattice relaxation and compositional changes of FeNi alloy nano-particles are investigated.
Using a newly developed transfer system, the particle structure was characterised by means of aberration-corrected HR-TEM
prior to exposing the particles to ambient air. This allows for a comparison of oxidised and un-oxidised particles, respectively.
Independent of the oxidation, the surface-near and/or interface-near metal lattice was found to be expanded by up to 3%. EELS
profiles clearly reveal an enrichment of Fe at the particle surfaces. MD simulations in combination with HR-TEM contrast simulations
were conducted to investigate the effect of the Fe enrichment on the structural relaxation. The results show that a surface-near
over-stoichiometric enrichment of Fe indeed causes a dilation that counteracts a compression of the lattice at the particle
surface as obtained for homogeneously alloyed particles. Besides, the large lattice mismatch between the metallic cores and
the NiFe2O4 shells causes the formation of step dislocations in the close vicinities of the interface. In essence, the surface-near lattice
relaxation in oxide free particles is found to be due to a segregation of Fe to the surface, whereas in the case of shell–core
particles, no systematic influence of the oxide on the lattice relaxation was found. 相似文献
114.
Investigating the associativity equation for formal power series in two variables we show that the transcendental associative formal power series are of order one or two and that they can be represented by an invertible formal power series in one variable. We also discuss the convergence of associative formal power series. 相似文献
116.
We used a combination of theoretical and experimental methods to derive the spectroscopic properties of imidazolium-based ionic liquids. Vibrational frequencies, NMR chemical shifts, and quadrupole coupling constants react in comparable manner to changes in the chemical environment. This suggests that both the IR and the NMR spectroscopic properties reflect a similar type of electronic perturbation caused by hydrogen bonding. These relationships of the spectroscopic properties provide detailed information about structural complexes and may thus serve as good indicators of ion-pair formation. They also help to decide which spectroscopic tool is the most sensitive for investigating molecular interactions. The measurement of only one spectroscopic property allows the prediction of other properties that cannot be so easily measured. In some cases, this is the only way to obtain reliable coupling constants for deriving molecular correlation times from macroscopic NMR relaxation times, thus opening a new path for studying structure-dynamics relations in ionic liquids. 相似文献
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119.
Susana Chatzipapadopoulos Tobias Zentel Prof. Dr. Ralf Ludwig Matthias Lütgens Prof. Dr. Stefan Lochbrunner Prof. Dr. Oliver Kühn 《Chemphyschem》2015,16(12):2519-2523
Understanding both structure and dynamics is crucial for producing tailor‐made ionic liquids (ILs). We studied the vibrational and structural dynamics of medium versus weakly hydrogen‐bonded C?H groups of the imidazolium ring in ILs of the type [1‐alkyl‐3‐methylimidazolium][bis(trifluoromethanesulfonyl)imide] ([Cnmim][NTf2]), with n=1, 2, and 8, by time‐resolved coherent anti‐Stokes Raman scattering (CARS) and quantum‐classical hybrid (QCH) simulations. From the time series of the CARS spectra, dephasing times were extracted by modeling the full nonlinear response. From the QCH calculations, pure dephasing times were obtained by analyzing the distribution of transition frequencies. Experiments and calculations reveal larger dephasing rates for the vibrational stretching modes of C(2)?H compared with the more weakly hydrogen‐bonded C(4,5)?H. This finding can be understood in terms of different H‐bonding motifs and the fast interconversion between them. Differences in population relaxation rates are attributed to Fermi resonance interactions. 相似文献
120.