Synthesis of octa(1,1,3,3-tetramethylbutyl)octakis (dimethylphosphinoylmethyleneoxy)calix[8]arene and its application in the synergistic solvent extraction and separation of lanthanoids

A new lower rim substituted calix[8]arene bearing eight phosphine oxide moieties has been synthesized. The structure of 5,11,17,23,29,35,41,47-octa(1,1,3,3-tetramethylbutyl)-49,50,51,52,53,54,55,56-octakis(dimethylphosphinoylmethyleneoxy)calix[8]arene (S) was identified and confirmed by elemental analysis, IR-, H-1, C-13 and P-31-{H-1} NMR spectroscopy as well as by ES-mass spectrometry

Application of InterCriteria Analysis to Assess the Performance of Scoring Functions in Molecular Docking Software Packages

(1) Background: In silico approaches to rational drug design are among the fastest evolving ones. Depending on the available structural information for the biomacromolecule and the small molecule, the in silico methods are classified as ligand- and structure-based. The latter predict ligand–receptor binding using 3D structures of both molecules, whose computational simulation is referred to as molecular docking. It aims at estimating the binding affinity (approximated by scoring function) and the ligand binding pose in the receptor’s active site, which postulates a key role of the scoring functions in molecular docking algorithms. This study focuses on the performance of different types of scoring functions implemented in molecular modelling software packages. (2) Methods: An InterCriteria analysis (ICrA) was applied to assess the performance of the scoring functions available in MOE, GOLD, SeeSAR, and AutoDock Vina software platforms. The InterCriteria analysis was developed to distinguish possible relations between pairs of criteria when multiple objects are considered. All 12 investigated scoring functions were tested by docking a set of protease inhibitors in the binding sites of two protein targets. The dataset consisted of 88 benzamidine-type compounds with experimentally measured inhibitory constants for thrombin and trypsin, which allows for the objective assessment of the scoring functions performance. The results generated by the molecular docking were subjected to ICrA in order to analyze both docking energies as approximations of the binding affinities and RMSDs (root-mean-square deviation) as measures of the experimental binding pose proximity between the compounds and the co-crystalized ligand, based on the atoms in the common scaffold. (3) Results: The results obtained for the best poses, the average of the best 5 or 30 poses retained after docking, were analyzed. A comparison with the experimentally observed inhibitory effects was also performed. The InterCriteria analysis application confirms that the performance of the scoring functions for the same dataset of ligands depends on the studied protein. The analysis reveals that none of the studied scoring functions is a good predictor of the compounds’ binding affinities for the considered protein targets. (4) Conclusion: In terms of this analysis, the investigated scoring functions do not produce equivalent results, which suggests the necessity for their combined use in consensus docking studies

Information Design for Plant Management to Predict Equipment Failure (semester?), IPRO 303: Info Design for Plant Mngt to Predict Eqpt Failure IPRO 303 IPRO Day Presentation F07

The present IPRO is a continuing research based on the findings of the previous semester during which they concluded that planned maintenances in a coal fired plant are carried out by ‘Engineering Specialists’ and the ‘Operations Manager” whereas unplanned outages are taken care of by the ‘Shift Supervisor’ . These findings lead us to our primary goals, namely: • To conduct a “Day-in-the-Life” study for both the two categories of personnel described above by direct solicitation of information from plant personnel. • Develop methods to gather this information such as surveys and/or interviews. • Compile the gathered data into a comprehensive report which should benefit the sponsor in better understanding their potential users.Deliverables for IPRO 303: Information Design for Plant Management to Predict Equipment Failure for the Fall 2007 semeste

Information Design for Plant Management to Predict Equipment Failure (semester?), IPRO 303: Info Design for Plant Mngt to Predict Eqpt Failure IPRO 303 Midterm Report F07

The present IPRO is a continuing research based on the findings of the previous semester during which they concluded that planned maintenances in a coal fired plant are carried out by ‘Engineering Specialists’ and the ‘Operations Manager” whereas unplanned outages are taken care of by the ‘Shift Supervisor’ . These findings lead us to our primary goals, namely: • To conduct a “Day-in-the-Life” study for both the two categories of personnel described above by direct solicitation of information from plant personnel. • Develop methods to gather this information such as surveys and/or interviews. • Compile the gathered data into a comprehensive report which should benefit the sponsor in better understanding their potential users.Deliverables for IPRO 303: Information Design for Plant Management to Predict Equipment Failure for the Fall 2007 semeste

Information Design for Plant Management to Predict Equipment Failure (semester?), IPRO 303: Info Design for Plant Mngt to Predict Eqpt Failure IPRO 303 Project Plan F07

The present IPRO is a continuing research based on the findings of the previous semester during which they concluded that planned maintenances in a coal fired plant are carried out by ‘Engineering Specialists’ and the ‘Operations Manager” whereas unplanned outages are taken care of by the ‘Shift Supervisor’ . These findings lead us to our primary goals, namely: • To conduct a “Day-in-the-Life” study for both the two categories of personnel described above by direct solicitation of information from plant personnel. • Develop methods to gather this information such as surveys and/or interviews. • Compile the gathered data into a comprehensive report which should benefit the sponsor in better understanding their potential users.Deliverables for IPRO 303: Information Design for Plant Management to Predict Equipment Failure for the Fall 2007 semeste

Information Design for Plant Management to Predict Equipment Failure (semester?), IPRO 303: Info Design for Plant Mngt to Predict Eqpt Failure IPRO 303 Abstract F07

The present IPRO is a continuing research based on the findings of the previous semester during which they concluded that planned maintenances in a coal fired plant are carried out by ‘Engineering Specialists’ and the ‘Operations Manager” whereas unplanned outages are taken care of by the ‘Shift Supervisor’ . These findings lead us to our primary goals, namely: • To conduct a “Day-in-the-Life” study for both the two categories of personnel described above by direct solicitation of information from plant personnel. • Develop methods to gather this information such as surveys and/or interviews. • Compile the gathered data into a comprehensive report which should benefit the sponsor in better understanding their potential users.Deliverables for IPRO 303: Information Design for Plant Management to Predict Equipment Failure for the Fall 2007 semeste

Information Design for Plant Management to Predict Equipment Failure (semester?), IPRO 303

The present IPRO is a continuing research based on the findings of the previous semester during which they concluded that planned maintenances in a coal fired plant are carried out by ‘Engineering Specialists’ and the ‘Operations Manager” whereas unplanned outages are taken care of by the ‘Shift Supervisor’ . These findings lead us to our primary goals, namely: • To conduct a “Day-in-the-Life” study for both the two categories of personnel described above by direct solicitation of information from plant personnel. • Develop methods to gather this information such as surveys and/or interviews. • Compile the gathered data into a comprehensive report which should benefit the sponsor in better understanding their potential users.Deliverables for IPRO 303: Information Design for Plant Management to Predict Equipment Failure for the Fall 2007 semeste

Information Design for Plant Management to Predict Equipment Failure (semester?), IPRO 303: Info Design for Plant Mngt to Predict Eqpt Failure IPRO 303 Final Report F07

The present IPRO is a continuing research based on the findings of the previous semester during which they concluded that planned maintenances in a coal fired plant are carried out by ‘Engineering Specialists’ and the ‘Operations Manager” whereas unplanned outages are taken care of by the ‘Shift Supervisor’ . These findings lead us to our primary goals, namely: • To conduct a “Day-in-the-Life” study for both the two categories of personnel described above by direct solicitation of information from plant personnel. • Develop methods to gather this information such as surveys and/or interviews. • Compile the gathered data into a comprehensive report which should benefit the sponsor in better understanding their potential users.Deliverables for IPRO 303: Information Design for Plant Management to Predict Equipment Failure for the Fall 2007 semeste

Information Design for Plant Management to Predict Equipment Failure (semester?), IPRO 303: Info Design for Plant Mngt to Predict Eqpt Failure IPRO 303 Poster F07

The present IPRO is a continuing research based on the findings of the previous semester during which they concluded that planned maintenances in a coal fired plant are carried out by ‘Engineering Specialists’ and the ‘Operations Manager” whereas unplanned outages are taken care of by the ‘Shift Supervisor’ . These findings lead us to our primary goals, namely: • To conduct a “Day-in-the-Life” study for both the two categories of personnel described above by direct solicitation of information from plant personnel. • Develop methods to gather this information such as surveys and/or interviews. • Compile the gathered data into a comprehensive report which should benefit the sponsor in better understanding their potential users.Deliverables for IPRO 303: Information Design for Plant Management to Predict Equipment Failure for the Fall 2007 semeste

Renovation of Alumni Memorial Hall (semester?), IPRO 335: Alumni Memorial Hall Renovation IPRO 335 IPRO Day Presentation Sp07

IPRO 335’s objective is to focus on starting the renovation and design of Alumni Memorial Hall used by the Civil and Architectural Engineering Department. This is the first semester this IPRO has been offered. Our main goal and objective is to research and analyze the current building in place, and begin a schematic design for Alumni Memorial Hall including the structural, mechanical, and electrical systems. We are setting the groundwork for this IPRO to be furthered in future semesters.Deliverables for IPRO 335: Renovation of Alumni Memorial Hall for the Spring 2007 semeste