Biological and Chemical Physics Commons^™

Protein Nano-Object Integrator (Pronoi) For Generating Atomic Style Objects For Molecular Modeling, Nicholas Smith, Brandon Campbell, Lin Li, Chuan Li, Emil Alexov

Publications

Background

With the progress of nanotechnology, one frequently has to model biological macromolecules simultaneously with nano-objects. However, the atomic structures of the nano objects are typically not available or they are solid state entities. Because of that, the researchers have to investigate such nano systems by generating models of the nano objects in a manner that the existing software be able to carry the simulations. In addition, it should allow generating composite objects with complex shape by combining basic geometrical figures and embedding biological macromolecules within the system.

Results

Here we report the Protein Nano-Object Integrator (ProNOI) which allows for …

A Modular Fibrinogen Model That Captures The Stress-Strain Behavior Of Fibrin Fibers, Rodney D. Averett, Bryant Menn, Eric H. Lee, Christine C. Helms, Thomas Barker, Martin Guthold

Physics Faculty Publications

We tested what to our knowledge is a new computational model for fibrin fiber mechanical behavior. The model is composed of three distinct elements: the folded fibrinogen core as seen in the crystal structure, the unstructured α-C connector, and the partially folded α-C domain. Previous studies have highlighted the importance of all three regions and how they may contribute to fibrin fiber stress-strain behavior. Yet no molecular model has been computationally tested that takes into account the individual contributions of all these regions. Constant velocity, steered molecular dynamics studies at 0.025 Å/ps were conducted on the folded fibrinogen …

3d Imaging And Mechanical Modeling Of Helical Buckling In Medicago Truncatula Plant Roots, Jesse L. Silverberg, Roslyn D. Noar, Michael S. Packer, Maria J. Harrison, Christopher L. Henley, Itai Cohen, Sharon J. Gerbode

All HMC Faculty Publications and Research

We study the primary root growth of wild-type Medicago truncatula plants in heterogeneous environments using 3D time-lapse imaging. The growth medium is a transparent hydrogel consisting of a stiff lower layer and a compliant upper layer. We find that the roots deform into a helical shape just above the gel layer interface before penetrating into the lower layer. This geometry is interpreted as a combination of growth-induced mechanical buckling modulated by the growth medium and a simultaneous twisting near the root tip. We study the helical morphology as the modulus of the upper gel layer is varied and demonstrate that …

Characterisation Of The Colour Doppler "Twinkle" Artefact, Deirdre Cassidy, Andrew Fagan, Jacinta Browne

Articles

This investigation involved the development of a range of Colour Doppler Twinkle Artefact phantoms to characterise and quantify the “Twinkle” artefact which is often present when an irregular structure is encountered in the imaged field of view. The artefact occurs in both colour and power Doppler ultrasound imaging and manifests as a false depiction of colour velocity information in stationary soft tissue and therefore can cause significant misdiagnosis of areas of flow within the patient. It has been hypothesised that it is generated due to a strongly reflecting medium composed of individual reflectors and therefore becomes a clinical concern when …

Highly Efficient And Exact Method For Parallelization Of Grid-Based Algorithms And Its Implementation In Delphi, Chuan Li, Lin Li, Jie Zhang, Emil Alexov

Publications

The Gauss–Seidel (GS) method is a standard iterative numerical method widely used to solve a system of equations and, in general, is more efficient comparing to other iterative methods, such as the Jacobi method. However, standard implementation of the GS method restricts its utilization in parallel computing due to its requirement of using updated neighboring values (i.e., in current iteration) as soon as they are available. Here, we report an efficient and exact (not requiring assumptions) method to parallelize iterations and to reduce the computational time as a linear/nearly linear function of the number of processes or computing units. In …

The Ultraviolet Spectrum Of Ocs From First Principles: Electronic Transitions, Vibrational Structure And Temperature Dependence, Johan A. Schmidt, M. S. Johnson, George C. Mcbane, Reinhard Schinke

Peer Reviewed Articles

Global three dimensional potential energy surfaces and transition dipole moment functions are calculated for the lowest singlet and triplet states of carbonyl sulfide at the multireference configuration interaction level of theory. The first ultraviolet absorption band is then studied by means of quantum mechanical wave packet propagation. excitation of the repulsive 2¹A' state gives the main contribution to the cross section. Excitation of the repulsive 1¹A" state is about a factor of 20 weaker at the absorption peak (E_ph ≈ 45 000 cm^-1) but becomes comparable to the 2¹A' state …

How The Cucumber Tendril Coils And Overwinds, Sharon J. Gerbode, Joshua R. Puzey, Andrew G. Mccormick, L. Mahadevan

All HMC Faculty Publications and Research

The helical coiling of plant tendrils has fascinated scientists for centuries, yet the underlying mechanism remains elusive. Moreover, despite Darwin’s widely accepted interpretation of coiled tendrils as soft springs, their mechanical behavior remains unknown. Our experiments on cucumber tendrils demonstrate that tendril coiling occurs via asymmetric contraction of an internal fiber ribbon of specialized cells. Under tension, both extracted fiber ribbons and old tendrils exhibit twistless overwinding rather than unwinding, with an initially soft response followed by strong strain-stiffening at large extensions. We explain this behavior using physical models of prestrained rubber strips, geometric arguments, and mathematical models of elastic …

Comparative Review Of Imaging Methods Used For Diagnosing Renal Artery Stenosis (Ras), Deirdre King, Carmel Moran, Jacinta Browne

Articles

This comparative review examines the efficacy of different imaging methods to detect and quantify renal artery stenosis (RAS). Detection of RAS is important because it can lead to renovascular hypertension which is the most common form of secondary hypertension. Furthermore, it is important that a RAS is detected as early as possible as it is a potentially correctable cause of hypertension.¹ If detected at an early stage RAS can potentially be treated using a minimally invasive drug treatment regimen rather than the more invasive percutaneous transluminal renal angioplasty without or with stent placement or surgery. Currently there are a …

Angular And Dynamical Properties In Resonant Inelastic X-Ray Scattering: Case Study Of Chlorine-Containing Molecules, Renaud Guillemin, Wayne C. Stolte, Loic Journel, Stephane Carniato, Maria Novella Piancastelli, Dennis W. Lindle, Marc Simon

Chemistry and Biochemistry Faculty Research

Polarization-dependent resonant inelastic x-ray scattering (RIXS) has been shown to be a probe of molecular-field effects on the electronic structure of isolated molecules. In this experimental analysis we explain the linear dichroism observed in Cl 2p polarized RIXS following Cl 1s excitation of a series of chlorofluoromethanes (CF3Cl, CF2Cl2, CFCl3, and CCl4) as due to molecular-field effects, including singlet-triplet exchange. We present an approach to extract directly the 2p inner-shell electronic state populations from the experimental measurements. Using the angular properties of the measured KV emission we also are able to determine the value of the polarization anisotropy parameter βp …

Predicting Nonspecific Ion Binding Using Delphi, Marharyta Petukh, Maxim Zhenirovskyy, Chuan Li, Lin Li, Lin Wang, Emil Alexov

Publications

Ions are an important component of the cell and affect the corresponding biological macromolecules either via direct binding or as a screening ion cloud. Although some ion binding is highly specific and frequently associated with the function of the macromolecule, other ions bind to the protein surface nonspecifically, presumably because the electrostatic attraction is strong enough to immobilize them. Here, we test such a scenario and demonstrate that experimentally identified surface-bound ions are located at a potential that facilitates binding, which indicates that the major driving force is the electrostatics. Without taking into consideration geometrical factors and structural fluctuations, we …

Magnetic Ordering And Structural Phase Transition In Strained Ultrathin Srruo3/Srtio3 Superlattice, Mingquiang Gu, Xiaoshan Wu, Guoping Zhang

Symposium 2012

No abstract provided.

Cloning And Characterization Of Sas0754, A Hypothetical Protein From Community Associated Staphylococcus Aureus, Unknown Unknown

Symposium 2012

Community associated Staphylococcus aureus (strain MSSA476) is a gram positive cocci capable of infecting many different parts of the body and known to cause serious infections that can be fatal, such as bacterial arthritis and acute endocarditis. To find effective ways of fighting against CA-MRSA strains we must learn more about their ability to infect. The focus of this study was cloning and characterization of a protein referred to as SAS0754. The size of SAS0754 is 340 amino acids and the gene sequence is 1023 nucleotides. The hypothetical function of this protein is that it is an extracellular matrix binding …

A Convenient Synthesis Of 2,6-Dichlorohomonicotinic Acid, Chase Buchanan, Richard W. Fitch

Symposium 2012

In our synthetic efforts toward the alkaloid phantasmidine, we required a convenient source of the title compound. Herein, we describe a short synthesis of 2,6-dichlorohomonicotinic acid by direct allylation of 2,6-dichloropyridine with LDA/allyl chloride, followed by permanganate oxidation of the side chain [figure1]. Yields for the allylation are high, while permanganate oxidation required more adjustment. Successful conditions require the modest acidification of the mixture with acetic acid and cleanup by acid base workup. No chromatography is needed.

Convenient Parallel Synthesis Of Alkyl- And Aryl-S-Tert-Butyl Thiothers, Rebecca Norcross, Jessica Stanfield, Richard W. Fitch

Symposium 2012

While preparing novel cysteine derivatives as oxidation catalysts, we needed S-tert-butylcysteine. We also examined acid-promoted tert-butylation of thiols using tert-butanol as reagent and solvent. While cysteine and aminoethanethiol work well using tBuOH in 4M HCl, other thiols fail in the aqueous environment and aerobic conditions. We examined a variety of aliphatic and aromatic thiols in tBuOH with H2SO4 catalysis and found that argon sparging and the use of 1 eq of acid led to good yields in a parallel format.

Use Of Second Harmonic Generation (Shg) Imaging For 3-Dimensional Ultrastructural Visualization Of Muscle Repair Mechanisms, Matthew Dufner

Honors Scholar Theses

In this study, we have combined SHG imaging with various fluorescent dyes which are designed to stain nuclei and used a skeletal muscle injury and regeneration model to establish the ability of this approach to reliably and reproducibly evaluate the above nuclear parameters. By using the cobra cardiotoxin (CTX-1), which creates acute well defined injuries within the muscle, on the tibialis anterior (TA) and gastrocnemius hind limb muscles of mice, predictable and reproducible regenerative patterns (in response to acute injury) can be observed by harvesting muscle samples at specific time points during recovery. Through SHG imaging, we endeavor to document …

Delphi: A Comprehensive Suite For Delphi Software And Associated Resources, Lin Li, Chuan Li, Subhra Sarkar, Jie Zhang, Shawn Witham, Zhe Zhang, Lin Wang, Nicholas Smith, Marharyta Petukh, Emil Alexov

Publications

Background

Accurate modeling of electrostatic potential and corresponding energies becomes increasingly important for understanding properties of biological macromolecules and their complexes. However, this is not an easy task due to the irregular shape of biological entities and the presence of water and mobile ions.

Results

Here we report a comprehensive suite for the well-known Poisson-Boltzmann solver, DelPhi, enriched with additional features to facilitate DelPhi usage. The suite allows for easy download of both DelPhi executable files and source code along with a makefile for local installations. The users can obtain the DelPhi manual and parameter files required for the corresponding …

Multi-State Analysis Of The Ocs Ultraviolet Absorption Including Vibrational Structure, Johan A. Schmidt, M. S. Johnson, George C. Mcbane, Reinhard Schinke

Peer Reviewed Articles

The first absorption band of OCS (carbonyl sulfide) is analyzed using potential energy surfaces and transition dipole moment functions of the lowest four singlet and the lowest four triplet states. Excitation of the 2¹A' state is predominant except at very low photon energies. It is shown that the vibrational structures in the center of the band are due to excitation of the 2³A" triplet state, whereas the structures at the very low energies are caused by bending excitation in the potential wells of states 2¹A' and 1¹A".

Superspin Relaxation Times In Fe3o4 / Hexane Magnetic Fluids Measured By Frequency-Resolved Ac Susceptibility, Joshua L. Morris ^, Michael P. Eastman, Cristian E. Botez *

COURI Symposium Abstracts, Spring 2012

A properly formatted abstract has been uploaded below. The pasted version is here

Superspin relaxation times in Fe₃O₄ / hexane magnetic fluids measured by frequency-resolved ac susceptibility

Joshua Morris^ and Cristian E. Botez*

Department of Physics, University of Texas at El Paso, 500 W. University Avenue,

El Paso, TX 79968, U.S.A

Michael P. Eastman

Department of Chemistry, University of Texas at El Paso, 500 W. University Avenue,

El Paso, TX 79968, U.S.A

We have used frequency-resolved (100 Hz < f < 10,000 Hz) ac magnetic susceptibility measurements to directly determine the Néel and Brown relaxation times in 30-nm-size Fe₃O₄ / hexane magnetic fluids at temperatures between 200 and 300 K. Our data collected on both …

K-Shell X-Ray Spectroscopy Of Atomic Nitrogen, M. M. Sant'anna, Gunnar Ohrwall, Wayne C. Stolte, Alfred S. Schlachter, Dennis W. Lindle, B. M. Mclaughlin

Chemistry and Biochemistry Faculty Research

Absolute K-shell photoionization cross sections for atomic nitrogen have been obtained from both experiment and state-of-the-art theoretical techniques. Because of the difficulty of creating a target of neutral atomic nitrogen, no high-resolution K-edge spectroscopy measurements have been reported for this important atom. Interplay between theory and experiment enabled identification and characterization of the strong 1s → np resonance features throughout the threshold region. An experimental value of 409.64 ± 0.02 eV was determined for the K-shell binding energy.

Analyzing Effects Of Naturally Occurring Missense Mutations, Zhe Zhang, Maria A. Miteva, Lin Wang, Emil Alexov

Publications

Single-point mutation in genome, for example, single-nucleotide polymorphism (SNP) or rare genetic mutation, is the change of a single nucleotide for another in the genome sequence. Some of them will produce an amino acid substitution in the corresponding protein sequence (missense mutations); others will not. This paper focuses on genetic mutations resulting in a change in the amino acid sequence of the corresponding protein and how to assess their effects on protein wild-type characteristics. The existing methods and approaches for predicting the effects of mutation on protein stability, structure, and dynamics are outlined and discussed with respect to their underlying …

Product Angular Distributions In The Ultraviolet Photodissociation Of N2O, George C. Mcbane, Reinhard Schinke

Peer Reviewed Articles

The angular distribution of products from the ultraviolet photodissociation of nitrous oxide yielding O(¹D) and N₂(X¹Σ⁺_g) was investigated using classical trajectory calculations. The calculations modeled absorption only to the 2¹A'electronic state but used surface-hopping techniques to model nonadiabatic transitions to the ground electronic state late in the dissociation. Observed values of the anisotrophy parameter β, which decrease as the product N₂ rotational quantum number jincreases, could be well reproduced. The relatively low observed βvalues arise principally from nonaxial recoil due to the very …

Α−Α Cross-Links Increase Fibrin Fiber Elasticity And Stiffness, Christine C. Helms, Robert A.S. Ariens, S. Uitte De Willige, Kristina F. Standeven, Martin Guthold

Physics Faculty Publications

Fibrin fibers, which are ∼100 nm in diameter, are the major structural component of a blood clot. The mechanical properties of single fibrin fibers determine the behavior of a blood clot and, thus, have a critical influence on heart attacks, strokes, and embolisms. Cross-linking is thought to fortify blood clots; though, the role of α–α cross-links in fibrin fiber assembly and their effect on the mechanical properties of single fibrin fibers are poorly understood. To address this knowledge gap, we used a combined fluorescence and atomic force microscope technique to determine the stiffness (modulus), extensibility, and elasticity of …

Experimental Studies Of The Nacs 53Π0 And A3Σ+ States, Seth T. Ashman, B. Mcgeehan, C. M. Wolfe, C. Faust, K. Richter

Engineering & Physics Faculty Publications

We report high resolution measurements of 372 NaCs 53Π0(v, J) ro-vibrational level energies in the range 0 ≤ v ≤ 22. The data have been used to construct NaCs 53Π0 potential energy curves using the Rydberg–Klein-Rees and inverted perturbation approximation methods. Bound-free 53Π0(v, J) → 1(a)3Σ+ emission has also been measured, and is used to determine the repulsive wall of the 1(a)3Σ+ state and the 53Π0 → 1(a)3Σ+ relative transition dipole moment function. Hyperfine structure in the 53Π0 state has not been observed in this experiment. This null result is explained using a simple vector coupling model.

Modeling Of Growth Kinetics And Characterization Of Membrane Mechanics, Antonio Nava

Electronic Theses and Dissertations

One growing field in alternative energy is biofuel production through microorganisms. These fields of research include hydrogen and biofuel production through the cultivation of algae. We've selected 2 different algae, Anabaena sp. cpcc 387 and Tetraselmis to study. Through mathematical modeling of Anabaena we investigate the complex multicellular relationships and colony stability when noise is introduced. In conjunction with researchers at NREL, we've set out to characterize Tetraselmis cells' membrane elasticity.

Simulated Associating Polymer Networks, Joris Billen

CGU Theses & Dissertations

Telechelic associating polymer networks consist of polymer chains terminated by endgroups that have a different chemical composition than the polymer backbone. When dissolved in a solution, the endgroups cluster together to form aggregates. At low temperature, a strongly connected reversible network is formed and the system behaves like a gel. Telechelic networks are of interest since they are representative for biopolymer networks (e.g. F-actin) and are widely used in medical applications (e.g. hydrogels for tissue engineering, wound dressings) and consumer products (e.g. contact lenses, paint thickeners).

In this thesis such systems are studied by means of a molecular dynamics/Monte Carlo …

Electrochemical Polymerization Of Ppy-Mwcnt Composite As A Counter Electrode For Dye-Sensitized Solar Cells, S. Abdulalmohsin, S. M. Al-Mutoki, Z. Li

Journal of the Arkansas Academy of Science

Polypyrrole (PPy) - multi wall carbon nanotube (MWCNT) nanocomposites were synthesized by using in situ electrochemical polymerization with different COOH-functionalized MWCNTs. The PPY-MWCNT composites were used as counter electrode in the fabrication of dye sensitized solar cells (DSCs). Compared to the DSC device with PPy counter electrode, the devices with PPY/MWCNT composite electrode offer much higher total photovoltaic conversion efficiency due to the reduced series resistance. These PPY/MWCNT nanocomposite materials proved to be a good alternate to the expensive Pt as counter electrode in DSC.

Current Range In Lightning Return Strokes, M. Hemmati, W. P. Childs, D. C. Waters, J. R. Christensen, B. C. Richard

Journal of the Arkansas Academy of Science

In our investigation of breakdown waves, we use a one-dimensional, steady-state, constant velocity fluid model. This investigation involves breakdown waves for which the electric field force on electrons is in the opposite direction of wave propagation. The waves are considered to be shock fronted and the electron gas partial pressure is large enough to sustain the wave propagation. Our basic set of electron fluid-dynamical equations is composed of the equations for conservation of mass, momentum and energy, coupled with Poisson’s equation. This investigation involves breakdown waves for which a large current exists behind the shock front. The current behind the …

Quantitative Reagent-Free Detection Of Fibrinogen Levels In Human Blood Plasma Using Raman Spectroscopy, Kelvin Poon, Fiona Lyng, Peter Knief, Orla L. Howe, Aidan Meade, James Curtin, Hugh Byrne, Joseph Vaughan

Articles

Fibrinogen assays are commonly used as part of clinical screening tests to investigate haemorrhagic states, for detection of disseminated intravascular coagulation and as a predictor of a variety of cardiovascular events. The Clauss assay, which measures thrombin clotting time, is the most commonly used method for measuring fibrinogen levels. Nevertheless, inconsistencies are present in inter-manufacturer reagent sources, calibration standards and methodologies. Automated coagulation analysers, which measure changes in optical density during the prothrombin time (PT-Fg), have found use in many hospitals. However, the PT-Fg method is found to give falsely elevated values due to varying choices of calibrants, reagents and …

Fabrication And Characterization Of Aluminum-Doped Zno/Pani Hybrid Solar Cells, S. Abdulalmohsin, S. M. Al-Mutoki, Z. Li

Journal of the Arkansas Academy of Science

We report a facile method to fabricate an AZO/PANI heterostructure by a sandwiching technique. Aluminum-doped ZnO (AZO) films were deposited onto indium tin oxide (ITO) glass using the sputtering technique while PANI films were deposited onto ITO glass using electropolymerization. The optoelectric properties of the inorganic/organic device were characterized

Al/Pani-Mwnt/Au-Plastic Schottky Diode Solar Cells, S. Abdulalmohsin, S. M. Al-Mutoki, Z. Li

Journal of the Arkansas Academy of Science

Al/PANI-MWNT/Au-Plastic Schottky diode solar cells were fabricated by the electrochemical polymerization technique to make polyaniline films on the top of gold nanoparticles film. The aluminum contact was deposited by thermal evaporation. The electro-optical characteristics of these devices produced at the different polymerization time were compared. Here, we achieved the highest ever reported open-circuit voltage of 0.8 V with the electrochemical polymerization technique. The polymerization of polyaniline films was thought to be a major factor in the enhanced performance. The effects of varying the polyaniline thickness on the device performance were investigated