Induced Growth of Asymmetric Nanocantilever Arrays on Polar Surfaces

©2003 The American Physical Society. The electronic version of this article is the complete one and can be found online at: http://link.aps.org/doi/10.1103/PhysRevLett.91.185502DOI: 10.1103/PhysRevLett.91.185502We report that the Zn-terminated ZnO (0001) polar surface is chemically active and the oxygenterminated (0001) polar surface is inert in the growth of nanocantilever arrays. Longer and wider "comblike" nanocantilever arrays are grown from the (0001)-Zn surface, which is suggested to be a self-catalyzed process due to the enrichment of Zn at the growth front. The chemically inactive (0001)-O surface typically does not initiate any growth, but controlling experimental conditions could lead to the growth of shorter and narrower nanocantilevers from the intersections between (0001)-O with (0110) surfaces

3D-QSAR studies of checkpoint kinase 1 inhibitors based on molecular docking and CoMFA

Three-dimensional quantitative structure–activity relationship (3D-QSAR) studies were performed on a series of substituted 1,4-dihydroindeno[1,2-c]pyrazoles inhibitors, using molecular docking and comparative molecular field analysis (CoMFA). The docking results from GOLD 3.0.1 provide a reliable conformational alignment scheme for the 3D-QSAR model. Based on the docking conformations and alignments, highly predictive CoMFA model was built with cross-validated q 2 value of 0.534 and non-cross-validated partial least-squares analysis with the optimum components of six showed a conventional r 2 value of 0.911. The predictive ability of this model was validated by the testing set with a conventional r 2 value of 0.812. Based on the docking and CoMFA, we have identified some key features of the 1,4-dihydroindeno[1,2-c]pyrazoles derivatives that are responsible for checkpoint kinase 1 inhibitory activity. The analyses may be used to design more potent 1,4-dihydroindeno[1,2-c]pyrazoles derivatives and predict their activity prior to synthesis