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Full-Text Articles in Physical Sciences and Mathematics
Tenvr: Matlab-Based Toolbox For Environmental Research, Aleksandar I. Goranov, Rachel L. Sleighter, Dobromir A. Yordanov, Patrick G. Hatcher
Tenvr: Matlab-Based Toolbox For Environmental Research, Aleksandar I. Goranov, Rachel L. Sleighter, Dobromir A. Yordanov, Patrick G. Hatcher
Chemistry & Biochemistry Faculty Publications
With the advancements in science and technology, datasets become larger and more multivariate, which warrants the need for programming tools for fast data processing and multivariate statistical analysis. Here, the MATLAB-based Toolbox for Environmental Research "TEnvR" (pronounced "ten-ver") is introduced. This novel toolbox includes 44 open-source codes for automated data analysis from a multitude of techniques, such as ultraviolet-visible, fluorescence, and nuclear magnetic resonance spectroscopies, as well as from ultrahigh resolution mass spectrometry. Provided are codes for processing data (e.g., spectral corrections, formula assignment), visualization of figures, calculation of metrics, multivariate statistics, and automated work-up of large datasets. TEnvR allows …
Small Molecule Inhibitor Design For Anaplastic Lymphoma Kinase Inhibition, Theodore D. Hansel, David J. Grabovsky
Small Molecule Inhibitor Design For Anaplastic Lymphoma Kinase Inhibition, Theodore D. Hansel, David J. Grabovsky
Interface Compendium of Student Work
The Anaplastic Lymphoma Kinase (ALK) gene has been linked to tumorigenesis in a number of human cancers, including anaplastic large cell lymphoma (ALCL) and neuroblastoma. While ALK mutations in ALCL and many other cancers occur as a result of gene fusions with wild type kinase domains, those in neuroblastoma stem from single nucleotide polymorphisms (SNPs) in the kinase domain. These lead to autophosphorylation and constitutive signaling by ALK for cell growth and division, ultimately causing cancer. Crizotinib, an ATP-competitive ALK inhibitor, has proven to be an effective inhibitor of both ALKWT and ALKMutant kinase domains, and is in the middle …
Interpretation Of Complexometric Titration Data: An Intercomparison Of Methods For Estimating Models Of Trace Metal Complexation By Natural Organic Ligands, I. Pižeta, S. G. Sander, R. J. M. Hudson, D. Omanović, O. Baars, K. A. Barbeau, K. N. Buck, R. M. Bundy, G. Carrasco, P. L. Croot
Interpretation Of Complexometric Titration Data: An Intercomparison Of Methods For Estimating Models Of Trace Metal Complexation By Natural Organic Ligands, I. Pižeta, S. G. Sander, R. J. M. Hudson, D. Omanović, O. Baars, K. A. Barbeau, K. N. Buck, R. M. Bundy, G. Carrasco, P. L. Croot
OES Faculty Publications
With the common goal of more accurately and consistently quantifying ambient concentrations of free metal ions and natural organic ligands in aquatic ecosystems, researchers from 15 laboratories that routinely analyze trace metal speciation participated in an intercomparison of statistical methods used to model their most common type of experimental dataset, the complexometric titration. All were asked to apply statistical techniques that they were familiar with to model synthetic titration data that are typical of those obtained by applying state-of-the-art electrochemical methods – anodic stripping voltammetry (ASV) and competitive ligand equilibration-adsorptive cathodic stripping voltammetry (CLE-ACSV) – to the analysis of natural …
Height And Light: Optical Profilometry Characterization For Conservation Of Abraded Plastics, Sarah Lavin
Height And Light: Optical Profilometry Characterization For Conservation Of Abraded Plastics, Sarah Lavin
Intersections Fall 2020
This project aims to understand how surface polishing affects different materials in the context of art conservation. These materials include both those used in the creation and preservation of art objects, and those used to house and display them in a museum. Conservators at SBE Conservation and Cooper Hewitt have been working on two series of art objects, Still Life #46 and Still Life #54 by Tom Wesselman, for the past 6 years. The two sculptures are identical with the difference being that those from the Still Life #46 series were backlit while the others were not. Working with conservators …
Faithful Estimation Of Dynamics Parameters From Cpmg Relaxation Dispersion Measurements, Evgueni Kovriguine, James G. Kempf, Michael J. Grey, J. Patrick Loria
Faithful Estimation Of Dynamics Parameters From Cpmg Relaxation Dispersion Measurements, Evgueni Kovriguine, James G. Kempf, Michael J. Grey, J. Patrick Loria
Chemistry Faculty Research and Publications
This work examines the robustness of fitting of parameters describing conformational exchange (kex, pa/b, and Δω) processes from CPMG relaxation dispersion data. We have analyzed the equations describing conformational exchange processes for the intrinsic inter-dependence of their parameters that leads to the existence of multiple equivalent solutions, which equally satisfy the experimental data. We have used Monte-Carlo simulations and fitting to the synthetic data sets as well as the direct 3-D mapping of the parameter space of kex, pa/b, and Δω to quantitatively assess …
Molecular Dynamics In Hydrogen‐Bonded Interactions: A Preliminary Experimentally Determined Harmonic Stretching Force Field For Hcn‐‐‐Hf, B. A. Wofford, Shannon Lieb, J. W. Bevan
Molecular Dynamics In Hydrogen‐Bonded Interactions: A Preliminary Experimentally Determined Harmonic Stretching Force Field For Hcn‐‐‐Hf, B. A. Wofford, Shannon Lieb, J. W. Bevan
Scholarship and Professional Work - LAS
Observation of the 2ν1 overtone band in the hydrogen‐bonded complex HCN‐‐‐HF permits evaluation of the anharmonicity constant X 1 1=−116.9(1) cm− 1 and determination of the anharmonicity corrected fundamental frequency ω1. This information, and available data from previous rovibrational analyses in the common and perdeuterated isotopic species of HCN‐‐‐HF, offer an opportunity for calculation of an approximate stretching harmonic force field. With the assumptions f 1 2=f 2 4=0.0, the remaining force constants (in mdyn/Å) are evaluated as: f 1 1=8.600(20), f 2 2=6.228(9), f 3 3=19.115(40), f 4 …