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Articles 241 - 270 of 402
Full-Text Articles in Chemistry
Identification And Characterization Of A Chemical Compound That Inhibits Methionyl-Trna Synthetase From Pseudomonas Aeruginosa, Sara Robles, Yanmei Hu, Tahyra Resto, Frank Dean, James M. Bullard
Identification And Characterization Of A Chemical Compound That Inhibits Methionyl-Trna Synthetase From Pseudomonas Aeruginosa, Sara Robles, Yanmei Hu, Tahyra Resto, Frank Dean, James M. Bullard
School of Integrative Biological & Chemical Sciences (Formerly Dept. of Chemistry)
Background: Pseudomonas aeruginosa is an opportunistic pathogen problematic in causing nosocomial infections and is highly susceptible to development of resistance to multiple antibiotics. The gene encoding methionyl-tRNA synthetase (MetRS) from P. aeruginosa was cloned and the resulting protein characterized.
Methods: MetRS was kinetically evaluated and the KM for its three substrates, methionine, ATP and tRNAMet were determined to be 35, 515, and 29 μM, respectively. P. aeruginosaMetRS was used to screen two chemical compound libraries containing 1690 individual compounds.
Results: A natural product compound (BM01C11) was identified that inhibited the aminoacylation function. The compound inhibited P. aeruginosa MetRS with an …
Self-Aligned Carbon Nanotube Yarns For Multifunctional Optoelectronic Applications, Mohammed Uddin, Glenn Grissom, Miguel Leal, Veronica Galvez, Tarek Trad, Ahmed Touhami, Nazmul Islam, Jason Parsons, H. Justin Moore
Self-Aligned Carbon Nanotube Yarns For Multifunctional Optoelectronic Applications, Mohammed Uddin, Glenn Grissom, Miguel Leal, Veronica Galvez, Tarek Trad, Ahmed Touhami, Nazmul Islam, Jason Parsons, H. Justin Moore
School of Integrative Biological & Chemical Sciences (Formerly Dept. of Chemistry)
In this work, the morphology and electrocatalytic features of carbon nanotube yarns at the structural level allow for enhanced photoconversion efficiency. The energy conversion of electronhole pairs within the carbon nanotube yarn (CNY) due to the functionalization with nanostructured photoactive TiO₂ phases is remarkable. A well oriented anatase TiO₂ thin layer (approximately 100 nm) forms at the interfaces of CNY and TiO₂ mesoporous film when the sample is precoated and annealed at 350ºC. Field Emission Scanning Electron Microscopy (FESEM) images show the integrity and homogeneity of the TiO₂ surface, which is indicative of the overall durability of the CNY-based dye …
Effect Of Polymer Concentration Rotational Speed And Solvent Mixture On Fiber Formation Using Forcespinning®, Nancy Obregon, Victor Agubra, Madhab Pokhrel, Howard Campos, David Flores, David De La Garza, Yuanbing Mao, Javier Macossay-Torres, Mataz Alcoutlabi
Effect Of Polymer Concentration Rotational Speed And Solvent Mixture On Fiber Formation Using Forcespinning®, Nancy Obregon, Victor Agubra, Madhab Pokhrel, Howard Campos, David Flores, David De La Garza, Yuanbing Mao, Javier Macossay-Torres, Mataz Alcoutlabi
School of Integrative Biological & Chemical Sciences (Formerly Dept. of Chemistry)
Polycaprolactone (PCL) fibers were produced using Forcespinning® (FS). The effects of PCL concentration, solvent mixture, and the spinneret rotational speed on fiber formation were evaluated. The concentration of the polymer in the solvents was a critical determinant of the solution viscosity. Lower PCL concentrations resulted in low solution viscosities with a correspondingly low fiber production rate with many beads. Bead-free fibers with high production rate and uniform fiber diameter distribution were obtained from the optimum PCL concentration (i.e., 12.5 wt%) with tetrahydrofuran (THF) as the solvent. The addition of N, N-dimethylformamide (DMF) to the THF solvent promoted the gradual formation …
Development Of Arginyl-Trna Synthetase From Pseudomonas Aeruginosa As A Platform To Screen For Inhibitors Of Protein Synthesis, Daniel Cantu
Development Of Arginyl-Trna Synthetase From Pseudomonas Aeruginosa As A Platform To Screen For Inhibitors Of Protein Synthesis, Daniel Cantu
Theses and Dissertations
Pseudomonas aeruginosa is a Gram- negative bacteria that is the leading cause of mortality in immunocompromised patients. Arginyl-tRNA synthetase (ArgRS) is an enzyme that catalyzes the covalent attachment of arginine to the cognate tRNAArg during protein synthesis. Scintillation proximity assays (SPA) were adapted to the aminoacylation assay and used to screen, one natural compound library (800) and one synthetic compound library (890) to identify inhibitors of the activity of ArgRS. Five compounds were identified which inhibited greater than 50% of enzymatic activity, two of these compounds (BT04F10 and BT11F03) exhibited promising MICs against Gram+ bacteria and moderate activity against Gram- …
Identification Of Synthetic Chemical Compound Inhibitors Of Pseudomonas Aeruginosa Protein Synthesis And The Development Of Lead Series, Stephanie O. Palmer
Identification Of Synthetic Chemical Compound Inhibitors Of Pseudomonas Aeruginosa Protein Synthesis And The Development Of Lead Series, Stephanie O. Palmer
Theses and Dissertations
Pseudomonas aeruginosa is a ubiquitous Gram-negative bacteria and a primary cause of nosocomial infections. An aminoacylation/translation (A/T) assay was developed using P. aeruginosa components to perform poly(U) mRNA directed protein synthesis. Using scintillation proximity assay (SPA) technology a high-throughput screening (HTS) platform was developed. A synthetic chemical compound library (>900) was screened, 36 hit compounds were identified and molecular targets were determined. Compounds were analyzed for enzymatic inhibition (IC50) and inhibition of bacterial cultures (MIC). Time-kill studies determined bacterial growth to be bacteriostatic or bactericidal in the presence of inhibitor. Mechanism of action, effects on eukaryotic cytosolic and mitochondrial …
Molecular Dynamic Simulation Studies Of The Androgen Receptor Complexed With 5Α-Dihydrotestosterone And An Allosteric Ligand, Everardo Villarreal Ii
Molecular Dynamic Simulation Studies Of The Androgen Receptor Complexed With 5Α-Dihydrotestosterone And An Allosteric Ligand, Everardo Villarreal Ii
Theses and Dissertations
Receptors are important drug targets for the pharmaceutical industry, since they are involved in many illnesses. Nuclear receptors are a subset of receptors that control a variety of physiological events, by expression of genes from DNA. One of the nuclear receptors, the androgen receptor, is a steroid binding receptor that controls a variety of regulatory and development functions in the body. It is also the cause of some types of cancer, so the inhibition of this receptor is crucial. One of the processes studied to inhibit the function of the receptor is to see if an allosteric ligand, TRIAC, can …
Hydrodesulfurization Of Dibenzothiophene Using Comos2, Jacob S. Sollner
Hydrodesulfurization Of Dibenzothiophene Using Comos2, Jacob S. Sollner
Theses and Dissertations
The hydrodesulphurization (HDS) of crude oils is an important industrial process to remove sulfur from fuels. In this study, DBT was used as a model compound to study the removal of sulfur from a decahydronaphthalene solution. The catalyst was synthesized through low pressure pathways in the absence of H2S. All the synthesized catalyst were investigated using a combination of SEM, RAMAN spectroscopy, and XRD. The materials were studied for their ability to remove DBT from solution and the reaction products were analyzed. It was observed that the major reaction pathway was the direct desulphurization pathway and zero order reaction kinetics …
Ultrasound Assisted One-Pot Synthesis Of Benzo-Fused Indole-4, 9-Dinones From 1,4-Naphthoquinone And Α-Aminoacetals, Quang H. Luu, Jorge D. Guerra, Cecilio M. Castañeda, Manuel A. Martinez, Jong Saunders, Benjamin A. Garcia, Brenda V. Gonzales, Anushritha R. Aidunuthula, Shizue Mito
Ultrasound Assisted One-Pot Synthesis Of Benzo-Fused Indole-4, 9-Dinones From 1,4-Naphthoquinone And Α-Aminoacetals, Quang H. Luu, Jorge D. Guerra, Cecilio M. Castañeda, Manuel A. Martinez, Jong Saunders, Benjamin A. Garcia, Brenda V. Gonzales, Anushritha R. Aidunuthula, Shizue Mito
School of Integrative Biological & Chemical Sciences (Formerly Dept. of Chemistry)
A one-pot synthesis of benzo[f]indole-4,9-diones from 1,4-naphthoquinone with α-aminoacetals has been developed. This method provides a straightforward synthesis of benzo[f]indole-4,9-diones via intramolecular nucleophilic attack of aminoquinones to aldehydes under mild reaction conditions. The detailed mechanism was also investigated.
Removal Of Arsenic From Water Using Synthetic Fe7s8 Nanoparticles, Jesus Cantu, Louis E. Gonzalez, Jacqueline Goodship, Monica Contreras, Meera Joseph, Cameron Garza, Thomas Eubanks, Jason Parsons
Removal Of Arsenic From Water Using Synthetic Fe7s8 Nanoparticles, Jesus Cantu, Louis E. Gonzalez, Jacqueline Goodship, Monica Contreras, Meera Joseph, Cameron Garza, Thomas Eubanks, Jason Parsons
School of Integrative Biological & Chemical Sciences (Formerly Dept. of Chemistry)
In the present study, pyrrhotite was used to remove arsenite and arsenate from aqueous solutions. The Fe7S8 was synthesized using a solvothermal synthetic method and it was characterized using XRD and SEM micrographs. Furthermore, the particle size for the nanomaterial Fe7S8 was determined to be 29.86 ± 0.87 nm using Scherer’s equation. During the pH profile studies, the optimum pH for the binding of As (III) and As (V) was determined to be pH 4. Batch isotherm studies were performed to determine the binding capacity of As(III) and As(V), which was determined to be 14.3 mg/g and 31.3 mg/g respectively …
1h, 13c And 15n Resonance Assignments And Secondary Structure Analysis Of Translation Initiation Factor 1 From Pseudomonas Aeruginosa, Alejandra Bernal, Yanmei Hu, Stephanie O. Palmer, Aaron Silva, James M. Bullard, Yonghong Zhang
1h, 13c And 15n Resonance Assignments And Secondary Structure Analysis Of Translation Initiation Factor 1 From Pseudomonas Aeruginosa, Alejandra Bernal, Yanmei Hu, Stephanie O. Palmer, Aaron Silva, James M. Bullard, Yonghong Zhang
School of Integrative Biological & Chemical Sciences (Formerly Dept. of Chemistry)
Pseudomonas aeruginosa is a Gram-negative opportunistic pathogen and a primary cause of infection in humans. P. aeruginosa can acquire resistance against multiple groups of antimicrobial agents, including β-lactams, aminoglycosides and fluoroquinolones, and multidrug resistance is increasing in this organism which makes treatment of the infections difficult and expensive. This has led to the unmet need for discovery of new compounds distinctly different from present antimicrobials. Protein synthesis is an essential metabolic process and a validated target for the development of new antibiotics. Translation initiation factor 1 from P. aeruginosa (Pa-IF1) is the smallest of the three initiation factors that acts …
Removal Of Cu (Ii) And Pb (Ii) From Aqueous Solution Using Engineered Iron Oxide Nanoparticles, Carlos Tamez, Rebecca Hernandez, Jason Parsons
Removal Of Cu (Ii) And Pb (Ii) From Aqueous Solution Using Engineered Iron Oxide Nanoparticles, Carlos Tamez, Rebecca Hernandez, Jason Parsons
School of Integrative Biological & Chemical Sciences (Formerly Dept. of Chemistry)
Nano-sized Fe3O4 and Fe2O3 were synthesized using a precipitation method. The nanomaterials were tested as adsorbents for the removal of both Cu2+ and Pb2+ ions. The nanomaterials were characterized using X-ray powder diffraction to determine both the phase and the average grain size of the synthesized nanomaterials. Batch pH studies were performed to determine the optimum binding pH for both the Cu2+ and Pb2+ to the synthesized nanomaterials. The optimum binding was observed to occur at pH 4 and above. Time dependency studies for Cu2+ and Pb2+ showed the binding occurred within the first five minutes of contact and remained …
Forcespinning: A New Method For The Mass Production Of Sn/C Composite Nanofiber Anodes For Lithium Ion Batteries, Victor Agubra, Luis Zuniga, David De La Garza, Luis Gallegos, Madhab Pokhrel, Mataz Alcoutlabi
Forcespinning: A New Method For The Mass Production Of Sn/C Composite Nanofiber Anodes For Lithium Ion Batteries, Victor Agubra, Luis Zuniga, David De La Garza, Luis Gallegos, Madhab Pokhrel, Mataz Alcoutlabi
School of Integrative Biological & Chemical Sciences (Formerly Dept. of Chemistry)
The development of nanostructured anode materials for rechargeable Lithium-ion Batteries has seen a growing interest. We herein report the use of a new scalable technique, Forcespinning (FS) to produce binder-free porous Sn/C composite nanofibers with different Sn particle size loading. The preparation process involves the FS of Sn/PAN precursor nanofibers and subsequently stabilizing in air at 280 °C followed by carbonization at 800 °C under an inert atmosphere. The Sn/C composite nanofibers are highly flexible and were directly used as binder-free anodes for lithium-ion batteries. The produced Sn/C composite nanofibers showed an improved discharge capacity of about 724 mA …
Microwave Measurements Of The Tropolone-Formic Acid Doubly Hydrogen Bonded Dimer, Aaron M. Pejlovas, Agapito Serrato, Wei Lin, Stephen G. Kukolich
Microwave Measurements Of The Tropolone-Formic Acid Doubly Hydrogen Bonded Dimer, Aaron M. Pejlovas, Agapito Serrato, Wei Lin, Stephen G. Kukolich
School of Integrative Biological & Chemical Sciences (Formerly Dept. of Chemistry)
The microwave spectrum was measured for the doubly hydrogen bonded dimer formed between tropolone and formic acid. The predicted symmetry of this dimer was C2v(M), and it was expected that the concerted proton tunneling motion would be observed. After measuring 25 a- and b-type rotational transitions, no splittings which could be associated with a concerted double proton tunneling motion were observed. The calculated barrier to the proton tunneling motion is near 15 000 cm-1, which would likely make the tunneling frequencies too small to observe in the microwave spectra. The rotational and centrifugal distortion constants determined from the measured transitions …
Optimization Of Rgd Containing Cyclic Peptides Against Αvβ3 Integrin, Yan Wang, Wenwu Xiao, Yonghong Zhang, Leah Meza, Harry Tseng, Yoshikazu Takada, James B. Ames, Kit S. Lam
Optimization Of Rgd Containing Cyclic Peptides Against Αvβ3 Integrin, Yan Wang, Wenwu Xiao, Yonghong Zhang, Leah Meza, Harry Tseng, Yoshikazu Takada, James B. Ames, Kit S. Lam
School of Integrative Biological & Chemical Sciences (Formerly Dept. of Chemistry)
We have previously reported the use of one-bead-one-compound (OBOC) combinatorial technology to develop a disulfide cyclic, Arg-Gly-Asp containing octapeptide LXW7 (cGRGDdvc), that targets αvβ3 integrin with high affinity and specificity (Mol Cancer Ther, 9:2714–23, 2010). αvβ3 integrin is known to be over-expressed in many cancers and in tumor vasculature, and it has been established as a cancer therapeutic target. To further optimize LXW7, we have performed systematic structure activity relationship (SAR) studies. Based on the results, two highly focused OBOC peptide libraries were designed, synthesized and screened against αvβ3 integrin transfected K562 cells. One of the best …
Facile Sol-Gel Molten Salt Synthesis Of Double Perovskite La 2nimno6 As An Electrocatalyst For Oxygen Evolution Reactions, Padmini Kukkapalli
Facile Sol-Gel Molten Salt Synthesis Of Double Perovskite La 2nimno6 As An Electrocatalyst For Oxygen Evolution Reactions, Padmini Kukkapalli
Theses and Dissertations
Double perovskites have attracted a great attention recently for its high intrinsic activity in oxygen evolution reaction (OER) in electrochemical energy storage and conversion systems in alkaline media. In this study, we are the first to report the new approach of La2NiMnO6 double perovskite which was synthesized via Sol-gel molten-Salt synthesis method. However their stability and specific activity remain challenging that need to be addressed to meet the reqiurement for OER activities. Here in this study we synthesized three different samples with varying concentrations by taking molten salts NaNO 3 and KNO3 in (1:1) ratio such as 30:30, 60:60, 90:90. …
Molecular Modeling And Mutational Mapping Of The Gpr119 Binding Site, Shane M. Askar
Molecular Modeling And Mutational Mapping Of The Gpr119 Binding Site, Shane M. Askar
Theses and Dissertations
GPR119 receptor’s biological role in regulating glucose homeostasis has been studied extensively. Results in the scientific literature indicate that, when activated, GPR119 releases insulin in a glucose dependent manner. Currently the 3D structure of GPR119 has not been resolved.
The goal of this research is to use a combination of homology modeling and ligand docking studies to predict the binding mode of GPR119 ligands. Amino acids implicated to have direct interactions with docked ligands will further be assessed experimentally for their roll in binding and activation of GPR119. Our results indicate that residues W2656.48 and R813.28 are likely to be …
Microwave Spectra And Structure Of The Cyclopropanecarboxylic Acid-Formic Acid Dimer, Aaron M. Pejlovas, Wei Lin, Stephen G. Kukolich
Microwave Spectra And Structure Of The Cyclopropanecarboxylic Acid-Formic Acid Dimer, Aaron M. Pejlovas, Wei Lin, Stephen G. Kukolich
School of Integrative Biological & Chemical Sciences (Formerly Dept. of Chemistry)
The rotational spectrum of the cyclopropanecarboxylic acid-formic acid doubly hydrogen bonded dimer has been measured in the 4-11 GHz region using a Flygare-Balle type pulsed-beam Fourier transform microwave spectrometer. Rotational transitions were measured for the parent, four unique singly substituted 13C isotopologues, and a singly deuterated isotopologue. Splittings due to a possible concerted double proton tunneling motion were not observed. Rotational constants (A, B, and C) and centrifugal distortion constants (DJ and DJK) were determined from the measured transitions for the dimer. The values of the rotational (in MHz) and centrifugal distortion constants (in kHz) for the parent isotopologue …
A Comparative Study Of Polyurethane Nanofibers With Different Patterns And Its Analogous Nanofibers Containing Mwcnts, Javier Macossay-Torres, Faheem A. Sheikh, Hassan Ahmad, Hern Kim, Gary L. Bowlin
A Comparative Study Of Polyurethane Nanofibers With Different Patterns And Its Analogous Nanofibers Containing Mwcnts, Javier Macossay-Torres, Faheem A. Sheikh, Hassan Ahmad, Hern Kim, Gary L. Bowlin
School of Integrative Biological & Chemical Sciences (Formerly Dept. of Chemistry)
Tissue engineering is a multidisciplinary field that has evolved in various dimensions in recent years. One of the main aspects in this field is the proper adjustment and final compatibility of implants at the target site of surgery. For this purpose, it is desired to have the materials fabricated at the nanometer scale, since these dimensions will ultimately accelerate the fixation of implants at the cellular level. In this study, electrospun polyurethane nanofibers and their analogous nanofibers containing MWCNTs are introduced for tissue engineering applications. Since MWCNTs agglomerate to form bundles, a high intensity sonication procedure was used to disperse …
Internal Dynamics In The Molecular Complex Of Cf3cn And H2o, Wei Lin, Anan Wu, Xin Lu, Xiao Tang, Daniel A. Obenchain, Stewart E. Novick
Internal Dynamics In The Molecular Complex Of Cf3cn And H2o, Wei Lin, Anan Wu, Xin Lu, Xiao Tang, Daniel A. Obenchain, Stewart E. Novick
School of Integrative Biological & Chemical Sciences (Formerly Dept. of Chemistry)
The rotational spectrum of trifluoroacetonitrile–water complex has been studied by pulsed-nozzle, Fourier transform microwave spectroscopy. Both a-type and b-type transitions have been observed. The rotational constants, centrifugal distortion constants, and the 14N nuclear quadrupole coupling constants have been determined. The complex is T-shaped, with the oxygen atom from the water located 3.135 Å from the carbon atom of CF3 of the trifluoroacetonitrile molecule.
Oxidation Of Dibenzothiophene To Dibenzothiophene-Sulfone Using Molybdenum (Vi) Oxide, Tungsten (Vi) Oxide, And Ratios Of Molybdenum (Vi) Oxide And Tungsten (Vi) Oxide At Atomspheric Pressure, Sean M. Pelfrey
Theses and Dissertations - UTB/UTPA
This is a study of the catalytic oxidation of dibenzothiophene to dibenzothiophene sulfone using molybdenum (VI) oxide, tungsten (VI) oxide, and mixtures of molybdenum (VI) oxide and tungsten (VI) oxide at atmospheric pressure. The oxidative desulfurization reaction is studied with respect to the kinetics and thermodynamics of the process. Five catalysts were synthesized using a precipitation reaction. The five catalysts were 100% MoO3, 75/25% MoO3/WO3, 50/50% MoO3/WO3, 25/75% MoO3/WO3, and 100% WO3. Each catalyst was calcinated at three different temperatures 250oC, 500oC, 750oC and characterized using X-Ray Diffraction. Reactions of DBT-catalyst were held, under reflux, at temperatures from 140 oC …
Removal Of Cobalt And Nickel From Water Using Mno2 And Mn3o4 Nanomaterials, Maria Dolores Pacheco
Removal Of Cobalt And Nickel From Water Using Mno2 And Mn3o4 Nanomaterials, Maria Dolores Pacheco
Theses and Dissertations - UTB/UTPA
Nanomaterials MnO2 and Mn3O4 were synthesized using a titration/precipitation technique and characterized with powder XRD. A pH assay determined the optimum binding for cobalt and nickel occurred at pH 5 for both nanomaterials. A time dependency study determined that cobalt and nickel required more time with MnO2 for maximum adsorption than Mn3O4. The binding capacity study showed cobalt and nickel have good binding capacity with both nanomaterials. Interfering ion assay in the presence of Na+ , Ca2+ and Mg2+ showed minimal difference in the adsorption of cobalt and nickel to MnO2 or Mn3O4. Cobalt and nickel showed a reduction in …
Effect Of Crimping, Multilayering, And Twisting On Polymer Fibers For Acl Replacement, Mariana Ocampo
Effect Of Crimping, Multilayering, And Twisting On Polymer Fibers For Acl Replacement, Mariana Ocampo
Theses and Dissertations - UTB/UTPA
The Anterior Cruciate Ligament (ACL) is the most common knee injury in the United States; roughly 150,000 ACL surgeries are performed annually. The ACL lacks self-healing properties due to its location inside the knee’s intra – articular environment (IA). Treatments for ACL ruptures involve the use of autogenous grafts or allografts. More suitable treatments can be found in new bio engineered tissue scaffolds, composed of natural and synthetic polymers. The polymers provide stronger mechanical properties and the ability to promote cell adhesion. It is believed that mimicking the crimping pattern of human ligaments will enhance polymer properties. Four polymers were …
Tio 2 Fibers: Tunable Polymorphic Phase Transformation And Electrochemical Properties, Edna Garcia, Qiang Li, Xing Sun, Karen Lozano, Yuanbing Mao
Tio 2 Fibers: Tunable Polymorphic Phase Transformation And Electrochemical Properties, Edna Garcia, Qiang Li, Xing Sun, Karen Lozano, Yuanbing Mao
School of Integrative Biological & Chemical Sciences (Formerly Dept. of Chemistry)
A series of one-dimensional (1D) nanoparticle-assembled TiO2 fibers with tunable polymorphs were prepared via a novel and large scale ForceSpinning® process of titanium tetraisopropoxide (TTIP)/polyvinylpyrrolidone (PVP) precursor fibers followed with a thermal treatment at various calcinations temperatures. The thermal and structural transformations were characterized by thermogravimetric analysis/differential scanning calorimetry, scanning electron microscopy, and X-ray diffraction. The influence of polymorphic phase of the TiO2 fibers on the electrochemical performance in neutral aqueous 1 M Na2SO4 electrolyte was investigated. The polymorphic amorphous/anatase/rutile TiO2 fibers prepared at 450 °C achieved a highest capacitance of 21.2 F g−1 (6.61 mF cm−2) at a current …
The Requisite Electronic Structure Theory To Describe Photoexcited Nonadiabatic Dynamics: Nonadiabatic Derivative Couplings And Diabatic Electronic Couplings, Joseph E. Subotnik, Ethan Alguire, Qi Ou, Brian R. Landry, Shervin Fatehi
The Requisite Electronic Structure Theory To Describe Photoexcited Nonadiabatic Dynamics: Nonadiabatic Derivative Couplings And Diabatic Electronic Couplings, Joseph E. Subotnik, Ethan Alguire, Qi Ou, Brian R. Landry, Shervin Fatehi
School of Integrative Biological & Chemical Sciences (Formerly Dept. of Chemistry)
Conspectus
Electronically photoexcited dynamics are complicated because there are so many different relaxation pathways: fluorescence, phosphorescence, radiationless decay, electon transfer, etc. In practice, to model photoexcited systems is a very difficult enterprise, requiring accurate and very efficient tools in both electronic structure theory and nonadiabatic chemical dynamics. Moreover, these theoretical tools are not traditional tools. On the one hand, the electronic structure tools involve couplings between electonic states (rather than typical single state energies and gradients). On the other hand, the dynamics tools involve propagating nuclei on multiple potential energy surfaces (rather than the usual ground state dynamics).
In this …
Long-Range Pcr Amplification Of Dna By Dna Polymerase Iii Holoenzyme From Thermus Thermophilus, Wendy Ribble, Shawn D. Kane, James M. Bullard
Long-Range Pcr Amplification Of Dna By Dna Polymerase Iii Holoenzyme From Thermus Thermophilus, Wendy Ribble, Shawn D. Kane, James M. Bullard
School of Integrative Biological & Chemical Sciences (Formerly Dept. of Chemistry)
DNA replication in bacteria is accomplished by a multicomponent replicase, the DNA polymerase III holoenzyme (pol III HE). The three essential components of the pol III HE are the α polymerase, the β sliding clamp processivity factor, and the DnaX clamp-loader complex. We report here the assembly of the functional holoenzyme from Thermus thermophilus (Tth), an extreme thermophile. The minimal holoenzyme capable of DNA synthesis consists of α, β and DnaX ( and γ), and components of the clamp-loader complex. The proteins were each cloned and expressed in a native form. Each component of the system was purified extensively. The …
Multiple-Time Step Ab Initio Molecular Dynamics Based On Two-Electron Integral Screening, Shervin Fatehi, Ryan P. Steele
Multiple-Time Step Ab Initio Molecular Dynamics Based On Two-Electron Integral Screening, Shervin Fatehi, Ryan P. Steele
School of Integrative Biological & Chemical Sciences (Formerly Dept. of Chemistry)
A multiple-timestep ab initio molecular dynamics scheme based on varying the two-electron integral screening method used in Hartree–Fock or density functional theory calculations is presented. Although screening is motivated by numerical considerations, it is also related to separations in the length- and timescales characterizing forces in a molecular system: Loose thresholds are sufficient to describe fast motions over short distances, while tight thresholds may be employed for larger length scales and longer times, leading to a practical acceleration of ab initio molecular dynamics simulations. Standard screening approaches can lead, however, to significant discontinuities in (and inconsistencies between) the energy and …
Palladium-Catalyzed C8-Selective C-H Arylation Of Quinoline N-Oxides: Insights Into The Electronic, Steric And Solvation Effects On The Site-Selectivity By Mechanistic And Dft Computational Studies, David E. Stephens, Johant Lakey-Beitia, Abdurrahman Atesin, Tülay A. Ateşin, Gabriel Chavez, Hadi D. Arman, Oleg V. Larionov
Palladium-Catalyzed C8-Selective C-H Arylation Of Quinoline N-Oxides: Insights Into The Electronic, Steric And Solvation Effects On The Site-Selectivity By Mechanistic And Dft Computational Studies, David E. Stephens, Johant Lakey-Beitia, Abdurrahman Atesin, Tülay A. Ateşin, Gabriel Chavez, Hadi D. Arman, Oleg V. Larionov
School of Integrative Biological & Chemical Sciences (Formerly Dept. of Chemistry)
We report herein a palladium-catalyzed C-H arylation of quinoline N-oxides that proceeds with high selectivity in favor of the C8-isomer. This site-selectivity is unusual for palladium, since all of the hitherto described methods of palladium-catalyzed C-H functionalization of quinoline N-oxides are highly C2-selective. The reaction exhibits a broad synthetic scope with respect to quinoline N-oxides and iodoarenes and can be significantly accelerated to sub-hour reaction times under microwave irradiation. The C8-arylation method can be carried out on gram scale and has excellent functional group tolerance. Mechanistic and Density Functional Theory (DFT) computational studies provide evidence for the …
Imaging, Spectroscopy, Mechanical, Alignment And Biocompatibility Studies Of Electrospun Medical Grade Polyurethane (Carbothane™ 3575a) Nanofibers And Composite Nanofibers Containing Multiwalled Carbon Nanotubes, Faheem A. Sheikh, Javier Macossay-Torres, Travis Cantu, Xujun Zhang, M. Shamshi Hassan, M. Esther Salinas, Chakavak S. Farhangi, Hassan Ahmad, Hern Kim, Gary L. Bowlin
Imaging, Spectroscopy, Mechanical, Alignment And Biocompatibility Studies Of Electrospun Medical Grade Polyurethane (Carbothane™ 3575a) Nanofibers And Composite Nanofibers Containing Multiwalled Carbon Nanotubes, Faheem A. Sheikh, Javier Macossay-Torres, Travis Cantu, Xujun Zhang, M. Shamshi Hassan, M. Esther Salinas, Chakavak S. Farhangi, Hassan Ahmad, Hern Kim, Gary L. Bowlin
School of Integrative Biological & Chemical Sciences (Formerly Dept. of Chemistry)
In the present study, we discuss the electrospinning of medical grade polyurethane (Carbothane™ 3575A) nanofibers containing multi-walled-carbon-nanotubes (MWCNTs). A simple method that does not depend on additional foreign chemicals has been employed to disperse MWCNTs through high intensity sonication. Typically, a polymer solution consisting of polymer/MWCNTs has been electrospun to form nanofibers. Physiochemical aspects of prepared nanofibers were evaluated by SEM, TEM, FT-IR and Raman spectroscopy, confirming nanofibers containing MWCNTs. The biocompatibility and cell attachment of the produced nanofiber mats were investigated while culturing them in the presence of NIH 3T3 fibroblasts. The results from these tests indicated non-toxic behavior …
Curcumin: A Folklore Remedy From Kitchen On The Way To Clinic As Cancer Drug, Debasish Bandyopadhyay
Curcumin: A Folklore Remedy From Kitchen On The Way To Clinic As Cancer Drug, Debasish Bandyopadhyay
School of Integrative Biological & Chemical Sciences (Formerly Dept. of Chemistry)
Numerous compounds are widely distributed in nature and many of these possess medicinal/biological/pharmacological activity. Curcumin, a polyphenol derived from the rhizomes (underground stems) of Curcuma longa Linn (a member of the ginger family, commonly known as turmeric) is a culinary spice and therapeutic used in India for thousands of years to induce color and flavor in food as well as to treat a wide array of diseases. The origin of turmeric as spice and folklore medicine is so old that it is lost in legend. Curcumin has many beneficial pharmacological effects which includes, but are not limited with, antimicrobial, anti-inflammatory, …
An Acid-Bath Technique To Break Seed Dormancy In Common Sunflower, Helianthus L. Annuus (Asteraceae), Yuridia Patricia Gandy, Michael W. Persans, Kenneth R. Summy
An Acid-Bath Technique To Break Seed Dormancy In Common Sunflower, Helianthus L. Annuus (Asteraceae), Yuridia Patricia Gandy, Michael W. Persans, Kenneth R. Summy
School of Integrative Biological & Chemical Sciences (Formerly Dept. of Chemistry)
The phenomenon of seed dormancy is widespread in plants and serves to prevent all or most of a given population from germinating at the “wrong” time, e.g., during an unusually mild fall in an area subject to typically harsh winters. Seed dormancy is an effective survival strategy in many plant populations, but may greatly complicate efforts to establish large cohorts of seedlings (groups of similar age or developmental stage) needed for re-search and other purposes. In an effort to break seed dormancy in common sunflower, Helianthus annuus L. (Asteraceae), we conducted experiments designed to compare germination times and overall germination …