Biological and Chemical Physics Commons^™

Thomson-Resonant Interference Effects In Elastic X-Ray Scattering Near The Cl K Edge Of Hcl, Stephane Carniato, P. Selles, Loic Journel, Renaud Guillemin, Wayne C. Stolte, L. El Khoury, T. Marin, Faris Gel'mukhanov, Dennis W. Lindle, Marc Simon

Chemistry and Biochemistry Faculty Research

We experimentally observed interference effects in elastic x-ray scattering from gas-phase HCl in the vicinity of the Cl K edge. Comparison to theory identifies these effects as interference effects between non-resonant elastic Thomson scattering and resonant Raman scattering. The results indicate the non-resonant Thomson and resonant Raman contributions are of comparable strength. The measurements also exhibit strong polarization dependence, allowing an easy identification of the resonant and non-resonant contributions.

A New Method To Derive Electronegativity From Resonant Inelastic X-Ray Scattering, Stephane Carniato, Loic Journel, Renaud Guillemin, Maria Novella Piancastelli, Wayne C. Stolte, Dennis W. Lindle, Marc Simon

Chemistry and Biochemistry Faculty Research

Electronegativity is a well-known property of atoms and substituent groups. Because there is no direct way to measure it, establishing a useful scale for electronegativity often entails correlating it to another chemical parameter; a wide variety of methods have been proposed over the past 80 years to do just that. This work reports a new approach that connects electronegativity to a spectroscopic parameter derived from resonant inelastic x-ray scattering. The new method is demonstrated using a series of chlorine-containing compounds, focusing on the Cl 2p−1LUMO1 electronic states reached after Cl 1s→LUMO core excitation and subsequent KL radiative decay. Based on …

Shaping The Future Past: Finding History, Creating Identity In The Kwan Hsu Papers, Lisa Chere' Donnelly

Dissertations and Theses

Dr. Kwan Hsu was neither a superstar nor a celebrity. Her name does not come up in conversations about important contributors to her field of biophysics nor is she instantly recognizable for her contributions to Portland State University's international program or the state of Oregon's business ties with China. Yet she was a contributor, a cog-in-the-wheel, at the very least, in all of these areas and more. She was a peripheral member of a well-known Chinese family, but few in the United States know of or perhaps have interest in, but otherwise, she had no great connections or family ties …

Viscoelastic Transition And Yield Strain Of The Folded Protein, Yong Wang, Giovanni Zocchi

Physics Faculty Publications and Presentations

For proteins, the mechanical properties of the folded state are directly related to function, which generally entails conformational motion. Through sub-Angstrom resolution measurements of the AC mechanical susceptibility of a globular protein we describe a new fundamental materials property of the folded state. For increasing amplitude of the forcing, there is a reversible transition from elastic to viscoelastic response. At fixed frequency, the amplitude of the deformation is piecewise linear in the force, with different slopes in the elastic and viscoelastic regimes. Effectively, the protein softens beyond a yield point defined by this transition. We propose that ligand induced conformational …

Developing Hybrid Approaches To Predict Pka Values Of Ionizable Groups, Shawn Witham, Kemper Talley, Lin Wang, Zhe Zhang, Daquan Gao, Wei Yang, Emil Alexov

Publications

Accurate predictions of pKa values of titratable groups require taking into account all relevant processes associated with the ionization/deionization. Frequently, however, the ionization does not involve significant structural changes and the dominating effects are purely electrostatic in origin allowing accurate predictions to be made based on the electrostatic energy difference between ionized and neutral forms alone using a static structure. On another hand, if the change of the charge state is accompanied by a structural reorganization of the target protein, then the relevant conformational changes have to be taken into account in the pKa calculations. Here we report a hybrid …

Progress In The Prediction Of Pka Values In Proteins, Emil Alexov, Ernest L. Mehler, Nathan Baker, Antonio Baptista, Yong Huang, Francesca Milletti, Jens Erik Nielsen, Damien Farrell, Tommy Carstensen, Mats H.M. Olsson, Jana K. Shen, Jim Warwicker, Sarah Williams, J Michael Word

Publications

The pK_a-cooperative aims to provide a forum for experimental and theoretical researchers interested in protein pK_a values and protein electrostatics in general. The first round of the pK_a-cooperative, which challenged computational labs to carry out blind predictions against pK_as experimentally determined in the laboratory of Bertrand Garcia-Moreno, was completed and results discussed at the Telluride meeting (July 6–10, 2009). This article serves as an introduction to the reports submitted by the blind prediction participants that will be published in a special issue of PROTEINS: Structure, Function and Bioinformatics. …

Spectroscopic Studies Of Melamine At High Pressure, Martin Donald Galley

UNLV Theses, Dissertations, Professional Papers, and Capstones

We have performed mid- and far- Infra Red (IR) absorption, Raman spectroscopy, and angular dispersive x-ray diffraction (XRD) studies on melamine under high pressure and room temperature. We have verified the presence of two prior reported phase transitions, the first between 1-2 GPa, and the second between 7-9 GPa. We have also found evidence of a third unreported phase transition between 14-16 GPa, during which, there was a sudden disappearance of all low energy peaks (^-1 ) in both the Raman and IR spectra. The far-IR peak movement experiences a discontinuity as the rate of peak movement suddenly changes. …

Critical Torque For Kink Formation In Double-Stranded Dna, Hao Qu, Yong Wang, Chiao-Yu Tseng, Giovanni Zocchi

Physics Faculty Publications and Presentations

We measure the bending energy of double-stranded DNA in the nonlinear (sharply bent) regime. The measurements are obtained from the melting curves of stressed DNA ring molecules. The nonlinear elastic behavior is captured by a single parameter: the critical torque τc at which the molecule develops a kink. In this regime, the elastic energy is linear in the kink angle. This phenomenology is the same as for the previously reported case of nicked DNA. For the sequences examined, we find τc=31 pN×nm. This critical torque corresponds to a characteristic energy scale (π/2)τc=12 kT room relevant for molecular biology processes associated …

Evolution Of Spur-Length Diversity In Aquilegia Petals Is Achieved Solely Through Cell-Shape Anisotropy, Joshua R. Puzey, Sharon J. Gerbode, Scott A. Hodges, Elena M. Kramer, L. Mahadevan

All HMC Faculty Publications and Research

The role of petal spurs and specialized pollinator interactions has been studied since Darwin. Aquilegia petal spurs exhibit striking size and shape diversity, correlated with specialized pollinators ranging from bees to hawkmoths in a textbook example of adaptive radiation. Despite the evolutionary significance of spur length, remarkably little is known about Aquilegia spur morphogenesis and its evolution. Using experimental measurements, both at tissue and cellular levels, combined with numerical modelling, we have investigated the relative roles of cell divisions and cell shape in determining the morphology of the Aquilegia petal spur. Contrary to decades-old hypotheses implicating a discrete meristematic zone …

Understanding The Molecular Information Contained In Principal Component Analysis Of Vibrational Spectra Of Biological Systems, Franck Bonnier, Hugh Byrne

Articles

K-means clustering followed by Principal Component Analysis (PCA) is employed to analyse Raman spectroscopic maps of single biological cells. K-means clustering successfully identifies regions of cellular cytoplasm, nucleus and nucleoli, but the mean spectra do not differentiate their biochemical composition. The loadings of the principal components identified by PCA shed further light on the spectral basis for differentiation but they are complex and, as the number of spectra per cluster is imbalanced, particularly in the case of the nucleoli, the loadings under-represent the basis for differentiation of some cellular regions. Analysis of pure bio-molecules, both structurally and spectrally distinct, in …

Toward High-Performance Nanostructured Thermoelectric Materials: The Progress Of Bottom-Up Solution Chemistry Approaches, Yixin Zhao, Jeffrey S. Dyck, Clemens Burda

Physics

Significant research effort has recently gone into the synthesis of thermoelectric nanomaterials through different chemical approaches since nanomaterials chemistry became a promising strategy for improving thermoelectric performance. Different thermoelectric nanocrystals, especially PbTe, Bi₂Te₃ and CoSb₃, with various compositions and morphologies have been successfully prepared by solvo/hydrothermal, electrochemical, and ligand-based synthesis methods. Such nanoscale materials show not only substantial reduction in thermal conductivity due to increased phonon scattering at nanoscale grain boundaries and lower densities of phonon states but possibly also an enhancement in thermopower due to electronic quantum size effects. More recently, the notoriously low …

Region-Of-Interest Material Decomposition From Truncated Energy-Resolved Ct, Taly Gilat Schmidt

Biomedical Engineering Faculty Research and Publications

Purpose: Energy-resolved CT using photon-counting detectors has the potential to provide improved material decomposition compared to dual-kVp approaches. However, available photon-counting detectors are susceptible to pulse-pileup artifacts, especially at the periphery of the field of view (FOV) where the object attenuation is low compared to the center of the FOV. Pulse pileup may be avoided by imaging a region-of-interest (ROI) where the dynamic range is expected to be limited. This work investigated performing material decomposition and reconstructing ROI basis images from truncated energy-resolved data.

Methods: A method is proposed to reconstructimages of basis functions primarily contained within the ROI, such …

High Pressure Structural Studies On Nb5si3 Up To 26.2 Gpa, Brandon Stewart, Ravhi S. Kumar

Undergraduate Research Opportunities Program (UROP)

With the use of synchrotron techniques, we can better understand how crystalline structures behave under extreme conditions. This yields the opportunity to resolve complex crystal structures [1]. Here, we focus on the high pressure crystal structure of Nb5Si3. Refractory metal silicides are an important class of materials as they are used in high temperature applications such as turbines and aerospace modules. As an example, the performance of a jet engine is highly influenced by the maximum internal pressure and temperature possible. Obtaining higher levels of thrust is dependent upon the material's ability to remain structurally sound under extreme temperatures and …

Crystal Structural Behavior Of Cocu₂O₃ At High Temperatures, April Jeffries, Ravhi S. Kumar, Andrew L. Cornelius

Undergraduate Research Opportunities Program (UROP)

High temperature structure of CoCu₂O₃ The spin ladder compounds have received much attention recently due to their relation to the high transition temperature superconductivity. Also the study of spin ladder compounds is of great interest to explore the specific characteristics that result in their behavior. The CoCu₂O₃ spin ladder crystal structure is similar to SrCu₂O₃, which is apparent composition for many high temperature superconductors. The effects of temperature on structural change are investigated for this system. High temperature x-ray diffraction patterns were collected up to 1000⁰C and the variation of lattice parameters as a function of temperature up to decomposition …

A Missense Mutation In Clic2 Associated With Intellectual Disability Is Predicted By In Silico Modeling To Affect Protein Stability And Dynamics, Shawn Witham, Kyoko Takano, Charles Schwartz, Emil Alexov

Publications

Large-scale next generation resequencing of X chromosome genes identified a missense mutation in the CLIC2 gene on Xq28 in a male with X-linked intellectual disability (XLID) and not found in healthy individuals. At the same time, numerous nsSNPs (nonsynonomous SNP) have been reported in the CLIC2 gene in healthy individuals indicating that the CLIC2 protein can tolerate amino acid substitutions and be fully functional. To test the possibility that p.H101Q is a disease-causing mutation, we performed in silico simulations to calculate the effects of the p.H101Q mutation on CLIC2 stability, dynamics, and ionization states while comparing the effects obtained for …

Clinical Impact Of Couch To P And Rails On Imrt And Arc Therapy, Kiley B. Pulliam

Dissertations and Theses (Open Access)

Purpose: To evaluate the clinical impact of the Varian Exact Couch on dose and volume coverage to targets and critical structures and tumor control probability (TCP) for 6-MV IMRT and Arc Therapy.

Methods: Five clinical prostate patients were planned with both, 6-MV 8-field IMRT and 6-MV 2-field RapidArc using the Eclipse treatment planning system (TPS). These plans neglected treatment couch attenuation, as is standard clinical practice. Dose distributions were then recalculated in Eclipse with the inclusion of the Varian Exact Couch (imaging couch top) and the rails in varying configurations. The changes in dose and coverage were evaluated using the …

The Development And Implementation Of An Anthropomorphic Head Phantom For The Assessment Of Proton Therapy Treatment Procedures, Paige A. Summers

Dissertations and Theses (Open Access)

Proton therapy has become an increasingly more common method of radiation therapy, with the dose sparing to distal tissue making it an appealing option, particularly for treatment of brain tumors. This study sought to develop a head phantom for the Radiological Physics Center (RPC), the first to be used for credentialing of institutions wishing to participate in clinical trials involving brain tumor treatment of proton therapy. It was hypothesized that a head phantom could be created for the evaluation of proton therapy treatment procedures (treatment simulation, planning, and delivery) to assure agreement between the measured dose and calculated dose within …

Relativistic Transformation Of Phase-Space Distributions, R A. Treumann, R Nakamura, W Baumjohann

Dartmouth Scholarship

We investigate the transformation of the distri- bution function in the relativistic case, a problem of interest in plasma when particles with high (relativistic) velocities come into play as for instance in radiation belt physics, in the electron-cyclotron maser radiation theory, in the vicin- ity of high-Mach number shocks where particles are acceler- ated to high speeds, and generally in solar and astrophysical plasmas. We show that the phase-space volume element is a Lorentz constant and construct the general particle distri- bution function from first principles. Application to thermal equilibrium lets us derive a modified version of the isotropic relativisticthermaldistribution,themodifiedJu …

Photodissociation Of N2O: Energy Partitioning, Johan A. Schmidt, M. S. Johnson, U. Lorenz, George C. Mcbane, Reinhard Schinke

Peer Reviewed Articles

The energy partitioning in the UV photodissociation of N₂O is investigated by means of quantum mechanical wave packet and classical trajectory calculations using recently calculated potential energy surfaces. Vibrational excitation of N₂ is weak at the onset of the absorption spectrum, but becomes stronger with increasing photon energy. Since the NNO equilibrium angles in the ground and the excited state differe by about 70°, the molecule experiences an extraordinarily large torque during fragmentation producing N₂in very high rotational states. The vibrational and rotational distributions obtained from the quantum mechanical and the classical calculations agree remarkably …

On The Role Of Electrostatics In Protein–Protein Interactions, Zhe Zhang, Shawn Witham, Emil Alexov

Publications

The role of electrostatics in protein–protein interactions and binding is reviewed in this paper. A brief outline of the computational modeling, in the framework of continuum electrostatics, is presented and the basic electrostatic effects occurring upon the formation of the complex are discussed. The effect of the salt concentration and pH of the water phase on protein–protein binding free energy is demonstrated which indicates that the increase of the salt concentration tends to weaken the binding, an observation that is attributed to the optimization of the charge–charge interactions across the interface. It is pointed out that the pH-optimum (pH of …