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In summary, we here propose 3D models of complexes of P-gp with a promising 5-oxo-hexahydroquinoline reversal agent that is consistent with our SAR studies. Figure 7 Interaction of compound 5c with P-gp protein. P-gp binding pocket (A) and the direct contact...
To gain theoretical insight into hydrogen formation and OH desorption over the dual Ce1-Ru13 sites and Ru1-Ru13 sites, we have further carried out calculations for H binding strength (∆GH*) and OH desorption energy barriers for both of the two models. Because of the electron enriching of...
Besides, Fe-Nx SACs mediated FeIV=O with various coordination numbers (denoted as FeIVNx=O) provide ideal models for unraveling the relationship between the coordination and oxidation behaviors of heterogeneous FeIV=O. However, attempts to systematically regulate the generation of ROSs in Fenton-like...
Interactive 3D chemistry animations of reaction mechanisms and 3D models of chemical structures for students studying University courses and advanced school chemistry hosted by University of Liverpool
The study is carried out to elaborate the reliable 3D-QSAR models using the CoMFA and CoMSIA techniques. CoMFA (Q2=0.637,R2=0.978, SEE=0.058) and CoMSIA (Q2=0.544,R2=0.949, SEE=0.091) models show the two elaborated models have been reliable and statistically significant. The reliability of...
Bradley. It returned, however, recently with the growing modern interest in molecular models of oxides. The idea of using oxo-alkoxides as molecular models for the forming oxide phases is, however, not in any sense new. It has been advocated by the classics of alkoxide chemistry, in ...