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Tinker-HP: a massively parallel molecular dynamics package for multiscale simulations of large complex systems with advanced point dipole polarizable force fields (open access)

Tinker-HP: a massively parallel molecular dynamics package for multiscale simulations of large complex systems with advanced point dipole polarizable force fields

This article presents Tinker-HP, a massively MPI parallel package dedicated to classical molecular dynamics (MD) and to multiscale simulations, using advanced polarizable force fields (PFF) encompassing distributed multipoles electrostatics.
Date: October 18, 2017
Creator: Lagardère, Louis; Jolly, Luc-Henri; Lipparini, Filippo; Aviat, Félix; Stamm, Benjamin; Jing, Zhifeng F. et al.
Object Type: Article
System: The UNT Digital Library
Square Roots of Real 3 x 3 Matrices vs. Quartic Polynomials with Real Zeros (open access)

Square Roots of Real 3 x 3 Matrices vs. Quartic Polynomials with Real Zeros

Article on the analogy between the description of the real square roots of 3x3 matrices and the zeros of the (depressed) real quartic polynomial, using the Cayley-Hamilton theorem.
Date: November 2017
Creator: Anghel, Nicolae
Object Type: Article
System: The UNT Digital Library
Abraham Model Correlations for Triethylene Glycol Solvent Derived from Infinite Dilution Activity Coefficient, Partition Coefficient and Solubility Data Measured at 298.15 K (open access)

Abraham Model Correlations for Triethylene Glycol Solvent Derived from Infinite Dilution Activity Coefficient, Partition Coefficient and Solubility Data Measured at 298.15 K

This article describes the use of a gas chromatographic headspace analysis method to experimentally determine gas-to-liquid partition coefficients and infinite dilution activity coefficients for 29 liquid organic solutes dissolved in triethylene glycol at 298.15 K.
Date: April 27, 2017
Creator: Sedov, Igor A.; Magsumov, Timur I.; Hart, Erin; Ramirez, Ashley M.; Cheeran, Sarah; Barrera, Maribel et al.
Object Type: Article
System: The UNT Digital Library
Commentary on “Extended Hildebrand Approach: An Empirical Model for Solubility Prediction of Etodolac in 1,4-Dioxane and Water Mixtures” (open access)

Commentary on “Extended Hildebrand Approach: An Empirical Model for Solubility Prediction of Etodolac in 1,4-Dioxane and Water Mixtures”

This article provides a commentary on mathematical errors concerning the incorrect conversion of mass fraction to volume fraction concentrations of 1,4-dioxane, the incorrect conversion of mole fraction solubilities to molar solubilities of Etodolac, and the incorrect calculation of the ideal mole fraction solubility of Etodolac.
Date: July 24, 2017
Creator: Acree, William E. (William Eugene)
Object Type: Article
System: The UNT Digital Library
Fast-Growing SMBHs in Fast-Growing Galaxies, at High Redshifts: The Role of Major Mergers as Revealed by ALMA (open access)

Fast-Growing SMBHs in Fast-Growing Galaxies, at High Redshifts: The Role of Major Mergers as Revealed by ALMA

This article presents a long-term, multi-wavelength project to understand the epoch of fastest growth of the most massive black holes by using a sample of 40 luminous quasars at z ≃ 4.8.
Date: September 30, 2017
Creator: Trakhtenbrot, Benny; Lira, Paulina; Netzer, Hagai; Cicone, Claudia; Maiolino, Roberto & Shemmer, Ohad
Object Type: Article
System: The UNT Digital Library
Deciphering pathogenicity and antibiotic resistance islands in methicillin-resistant Staphylococcus aureus genomes (open access)

Deciphering pathogenicity and antibiotic resistance islands in methicillin-resistant Staphylococcus aureus genomes

This article explores the use of an information-entropy-based gene clustering method for genomic island detection in MRSA.
Date: November 16, 2017
Creator: Jani, Mehul; Sengupta, Soham; Hu, Kelsey & Azad, Rajeev K.
Object Type: Article
System: The UNT Digital Library
Effects of Strategically Placed Water Droplets on Monolayer Growth of Molybdenum Disulfide (open access)

Effects of Strategically Placed Water Droplets on Monolayer Growth of Molybdenum Disulfide

This article presents results of molybdenum disulfide monolayer (MoS₂) growth by strategically placing water droplets on the growth substrate and/or in the source prior to its loading in the growth chamber.
Date: November 21, 2018
Creator: Jiang, Yan; Lin, Yuankun; Cui, Jingbiao & Philipose, Usha
Object Type: Article
System: The UNT Digital Library
Pyrene Bearing Azo-Functionalized Porous Nanofibers for CO₂ Separation and Toxic Metal Cation Sensing (open access)

Pyrene Bearing Azo-Functionalized Porous Nanofibers for CO₂ Separation and Toxic Metal Cation Sensing

This article describes the construction of a novel luminescent azo-linked polymer from 1,3,6,8-tetra(4--aminophenyl)pyrene using a copper(I)-catalyzed oxidative homocoupling reaction.
Date: August 6, 2018
Creator: El-Kadri, Oussama M.; Tessema, Tsemre-Dingel; Almotawa, Ruaa M.; Arvapally, Ravi K.; Al-Sayah, Mohammad H.; Omary, Mohammad A. et al.
Object Type: Article
System: The UNT Digital Library
Xenopus and the art of oxygen maintenance (open access)

Xenopus and the art of oxygen maintenance

This column article discusses the impact of Robert Boutillier and Graham Shelton's 1986 Journal of Experimental Biology paper "Gas exchange, storage and transport in voluntarily diving Xenopus laevis."
Date: November 15, 2017
Creator: Tattersall, Glenn & Burggren, Warren W.
Object Type: Article
System: The UNT Digital Library
HydrogenaseBiomimeticswithRedox-ActiveLigands: Synthesis, Structure, and Electrocatalytic Studies on [Fe₂(CO)₄(κ²-dppn)(µ-edt)] (edt = Ethanedithiolate; dppn = 1,8-bis(Diphenylphosphino)Naphthalene) (open access)

HydrogenaseBiomimeticswithRedox-ActiveLigands: Synthesis, Structure, and Electrocatalytic Studies on [Fe₂(CO)₄(κ²-dppn)(µ-edt)] (edt = Ethanedithiolate; dppn = 1,8-bis(Diphenylphosphino)Naphthalene)

This article reports the preparation and characterisation of the simple dppn complex,[Fe2(CO)4(κ2-dppn)(µ-edt)], together with an investigation of its proton-reduction ability.
Date: August 28, 2018
Creator: Ghosh, Shishir; Rana, Shahed; Hollingsworth, Nathan; Richmond, Michael G.; Kabir, Shariff E. & Hogarth, Graeme
Object Type: Article
System: The UNT Digital Library
Charged Particle Reflection by a Planar Artificially Structured Boundary With Electrostatic Plugging (open access)

Charged Particle Reflection by a Planar Artificially Structured Boundary With Electrostatic Plugging

This article uses a classical trajectory Monte Carlo simulation to investigate an artificially structured boundary for confinement and control of charged particles.
Date: November 30, 2017
Creator: Hedlof, R. M. & Ordonez, Carlos A.
Object Type: Article
System: The UNT Digital Library
Dynamic Changes in Transcriptome and Cell Wall Composition Underlying Brassinosteroid‑Mediated Lignification of Switchgrass Suspension Cells (open access)

Dynamic Changes in Transcriptome and Cell Wall Composition Underlying Brassinosteroid‑Mediated Lignification of Switchgrass Suspension Cells

This article provides an overview of the dynamic compositional changes during brassinosteroid-induced cell wall remodeling, and identifies candidate genes for future plant genetic engineering to overcome cell wall recalcitrance.
Date: August 8, 2017
Creator: Rao, Xiaolan; Shen, Hui; Pattathil, Sivakumar; Hahn, Michael G.; Gelineo-Albersheim, Ivana; Mohnen, Debra et al.
Object Type: Article
System: The UNT Digital Library
Relative Rate Studies of the Reactions of Atomic Chlorine with Acetone and Cyclic Ketones (open access)

Relative Rate Studies of the Reactions of Atomic Chlorine with Acetone and Cyclic Ketones

This article discusses the measurement of rate coefficients for CI atom reactions under ambient conditions with acetone and four cyclic ketones.
Date: November 23, 2017
Creator: Herath, Thushani N.; Orozco, Ivan & Marshall, Paul
Object Type: Article
System: The UNT Digital Library
Controlling Topological States in Topological/Normal Insulator Heterostructures (open access)

Controlling Topological States in Topological/Normal Insulator Heterostructures

This article contains a systematic investigation of the nature of the nontrivial interface states in topological/normal insulator (TI/NI) heterostructures.
Date: July 31, 2018
Creator: Costa, Marcio; Costa, Antônio T.; Freitas, Walter A.; Schmidt, Tome M.; Buongiorno Nardelli, Marco & Fazzio, Adalberto
Object Type: Article
System: The UNT Digital Library
Genetic Mutations in the S-loop of Human Glutathione Synthetase: Links Between Substrate Binding, Active Site Structure and Allostery (open access)

Genetic Mutations in the S-loop of Human Glutathione Synthetase: Links Between Substrate Binding, Active Site Structure and Allostery

This article uses molecular dynamics simulations and experimental point mutations to probe the role of S-loop residues in tertiary structure, substrate binding, and allosteric communication.
Date: November 29, 2018
Creator: Ingle, Brandall L.; Shrestha, Bibesh; De Jesus, Margarita C.; Conrad-Webb, Heather M.; Anderson, Mary E. & Cundari, Thomas R., 1964-
Object Type: Article
System: The UNT Digital Library
All-acoustic signal modulation and logic operation via defect induced cavity effects in phononic crystal coupled-resonator acoustic waveguides (open access)

All-acoustic signal modulation and logic operation via defect induced cavity effects in phononic crystal coupled-resonator acoustic waveguides

Article describes experiment where a coupled resonant acoustic waveguide (CRAW) in a phononic crystal (PnC) was engineered to manipulate the propagation of ultrasonic waves within a conventional phononic bandgap for wavelength division multiplexing.
Date: November 6, 2019
Creator: Reyes, Delfino; Walker, Ezekiel; Zubov, Yurii; Heo, Hyeonu; Krokhin, Arkadii A. & Neogi, Arup
Object Type: Article
System: The UNT Digital Library
Form and Function of the Vertebrate and Invertebrate Blood-Brain Barriers (open access)

Form and Function of the Vertebrate and Invertebrate Blood-Brain Barriers

Article reviewing blood-brain barriers (BBBs) in their various forms in both invertebrates and vertebrates, with an emphasis on the function, evolution, and conditional relevance of popular animal models such as the fruit fly and the zebrafish to mammalian BBB research.
Date: November 9, 2021
Creator: Dunton, Alicia D.; Göpel, Torben; Ho, Dao H. & Burggren, Warren W.
Object Type: Article
System: The UNT Digital Library
Rapid Responses to Abiotic Stress: Priming the Landscape for the Signal Transduction Network (open access)

Rapid Responses to Abiotic Stress: Priming the Landscape for the Signal Transduction Network

This article proposes that the integration of these signals is mediated through pulses of gene expression that are coordinated through out the plant in a systemic manner by the ROS/Ca⁺² waves.
Date: November 3, 2018
Creator: Kollist, Hannes; Zandalinas, Sara I.; Sengupta, Soham; Nuhkat, Maris; Kangasjärvi, Jaakko & Mittler, Ron
Object Type: Article
System: The UNT Digital Library
Nanoextraction Coupled to Liquid Chromatography Mass Spectrometry Delivers Improved Spatially Resolved Analysis (open access)

Nanoextraction Coupled to Liquid Chromatography Mass Spectrometry Delivers Improved Spatially Resolved Analysis

Article describes a study which demonstrates that it is possible to significantly improve the repeatability of the direct analyte-probed nanoextraction (DAPNe) technique by incorporating a liquid chromatography separation step.
Date: November 20, 2019
Creator: Lewis, Holly-May; Webb, Roger P.; Verbeck, Guido F.; Bunch, Josephine; de Jesus, Janella; Costa, Catia et al.
Object Type: Article
System: The UNT Digital Library
Muconic acid production from methane using rationally-engineered methanotrophic biocatalysts (open access)

Muconic acid production from methane using rationally-engineered methanotrophic biocatalysts

Article demonstrates bioconversion of methane to muconic acid, a dicarboxylic acid that can be upgraded to an array of platform chemicals, by three gammaproteobacterial methanotrophs.
Date: November 25, 2019
Creator: Henard, Calvin A.; Akberdin, Ilya R.; Kalyuzhnaya, Marina G. & Guarnieri, Michael T.
Object Type: Article
System: The UNT Digital Library
Computational Study of 3d Metals and Their Influence on the Acidity of Methane C–H Bonds (open access)

Computational Study of 3d Metals and Their Influence on the Acidity of Methane C–H Bonds

Article describes experiment where CCSD(T) methods in conjunction with correlation consistent basis sets were used to predict the pKa for the deprotonation of methane in a 3d metal ion adduct, [M···CH4]+ (M = Sc–Cu), in dimethyl sulfoxide solvent, which is modeled by the SMD continuum solvent model.
Date: November 19, 2019
Creator: Zhou, Christopher X. & Cundari, Thomas R., 1964-
Object Type: Article
System: The UNT Digital Library
Computational Topology Techniques Help To Solve A  Long-Lasting Forensic Dilemma: Aldo Moro's Death (open access)

Computational Topology Techniques Help To Solve A Long-Lasting Forensic Dilemma: Aldo Moro's Death

The article shows how a recently-introduced method from algebraic topology, namely proximal planar vortex 1-cycles, might be helpful in detecting hidden features of the shapes and holes in images, therefore contributing to the solution of both cold and fresh forensic cases. They apply this technique in a recent case, Aldo Moro's death.
Date: November 13, 2018
Creator: Peters, James F. & Tozzi, Arturo
Object Type: Article
System: The UNT Digital Library
Chemical and Genetic Studies on the Formation of Pyrrolones During the Biosynthesis of Cytochalasans (open access)

Chemical and Genetic Studies on the Formation of Pyrrolones During the Biosynthesis of Cytochalasans

This article investigates the role of the highly conserved α,β-hydrolase enzymes PyiE and ORFZ during the biosynthesis of pyrichalasin H and the ACE1 metabolite, respectively, using gene knockout and complementation techniques. Taken together the results suggest that the α,β-hydrolase enzymes are essential for first ring cyclisation, but the precise nature of the intermediates remains to be determined.
Date: November 4, 2020
Creator: Zhang, Haili; Hantke, Verena; Bruhnke, Pia; Skellam, Elizabeth & Cox, Russell J.
Object Type: Article
System: The UNT Digital Library
In situ cardiac performance of Atlantic cod (Gadus morhua) at cold temperatures: long-term acclimation, acute thermal challenge and the role of adrenaline (open access)

In situ cardiac performance of Atlantic cod (Gadus morhua) at cold temperatures: long-term acclimation, acute thermal challenge and the role of adrenaline

This article measures the cardiac performance of Newfoundland Atlantic cod (Gadus morhua). The results: (1) show that maximum performance of the isolated cod heart is not compromised by exposure to cold temperatures; and (2) support data from other studies, which show that, in contrast to salmonids, cod cardiac performance/myocardial contractility is not dependent upon humoral adrenergic stimulation.
Date: November 15, 2012
Creator: Lurman, Glenn J. & Petersen, L. H.
Object Type: Article
System: The UNT Digital Library