Reweighted Manifold Learning of Collective Variables from Enhanced Sampling Simulations (open access)

Reweighted Manifold Learning of Collective Variables from Enhanced Sampling Simulations

Article provides a general reweighting framework based on anisotropic diffusion maps for manifold learning that takes into account that the learning data set is sampled from a biased probability distribution. The authors show that their proposed framework can be used in many manifold learning techniques on data from both standard and enhanced sampling simulations.
Date: November 11, 2022
Creator: Rydzewski, Jakub; Chen, Ming; Ghosh, Tushar K. & Valsson, Omar
System: The UNT Digital Library
Air pollution and endocrine disruptors induce human microbiome imbalances: A systematic review of recent evidence and possible biological mechanisms (open access)

Air pollution and endocrine disruptors induce human microbiome imbalances: A systematic review of recent evidence and possible biological mechanisms

Article presents a systematic review examining the scientific evidence on the effect of environmental toxicants, air pollutants and endocrine disruptors (EDCs), on compositional and diversity of human microbiota.
Date: February 11, 2022
Creator: Mousavi, Sayed Esmaeil; Delgado-Saborit, Juana Maria; Adivi, Anna; Pauwels, Sara & Godderis, Lode
System: The UNT Digital Library
Larval Development in Tropical Gar (Atractosteus tropicus) Is Dependent on the Embryonic Thermal Regime: Ecological Implications under a Climate Change Context (open access)

Larval Development in Tropical Gar (Atractosteus tropicus) Is Dependent on the Embryonic Thermal Regime: Ecological Implications under a Climate Change Context

Article presents research on how temperature affects fish populations. The study shows how changes in temperature may induce craniofacial and morphological alterations in fish during early stages and contribute to understanding the possible effects of global warming in early development of fish and its ecological implications.
Date: December 14, 2021
Creator: Cordova-de la Cruz, Simrith E.; Riesco, Marta F.; Martínez-Bautista, Gil; Calzada-Ruiz, Daniel; Martínez-Burguete, Talhia; Peña-Marín, Emyr S. et al.
System: The UNT Digital Library
Solubility, Correlation, Dissolution Thermodynamics and Preferential Solvation of Meloxicam in Aqueous Mixtures of 2-Propanol (open access)

Solubility, Correlation, Dissolution Thermodynamics and Preferential Solvation of Meloxicam in Aqueous Mixtures of 2-Propanol

Article studying solid-liquid equilibrium of meloxicam in {2-propanol + water} mixtures at several temperatures as a contribution to preformulation studies of homogeneous liquid pharmaceutical dosage forms based on this drug.
Date: May 18, 2021
Creator: Tinjacá, Darío; Martínez, Fleming; Almanza, Ovidio A.; Jouyban, Abolghasem & Acree, William E. (William Eugene)
System: The UNT Digital Library
Early Oxidative Transformations During the Biosynthesis of Terrein and Related Natural Products (open access)

Early Oxidative Transformations During the Biosynthesis of Terrein and Related Natural Products

This article combines heterologous expression and in vitro studies to show that the flavin-dependent monooxygenase (FMO) TerC catalyzes the initial oxidative decarboxylation of 6-HM. The results demonstrate that the biosynthetic pathways of terrein and related(polychlorinated) congeners diverge after oxidative decarboxylation of the lactone precursor that is catalyzed by a conserved FMO and further indicate that early dehydration of the side chain is an essential step.
Date: June 11, 2021
Creator: Kahlert, Lukas; Bernardi, Darlon; Hauser, Maurice; Lóca, Laura P.; Berlinck, Roberto G. S.; Skellam, Elizabeth et al.
System: The UNT Digital Library
A rapid thioacidolysis method for biomass lignin composition and tricin analysis (open access)

A rapid thioacidolysis method for biomass lignin composition and tricin analysis

This article developed a modified, rapid higher throughput thioacidolysis method to analyze both lignin monomeric composition and tricin content in the lignin polymer. The results demonstrate that the modified method can be used for rapid, high-throughput, and reliable lignin composition and tricin content analyses for screening transgenic plants for cell wall modifications or in large-scale genome-wide association studies (GWAS).
Date: January 11, 2021
Creator: Chen, Fang; Zhuo, Chunliu; Xiao, Xirong; Pendergast, Thomas H. & Devos, Katrien M.
System: The UNT Digital Library
Au3-to-Ag3 coordinate-covalent bonding and other supramolecular interactions with covalent bonding strength (open access)

Au3-to-Ag3 coordinate-covalent bonding and other supramolecular interactions with covalent bonding strength

Article describes an efficient strategy for designing charge-transfer complexes using coinage metal cyclic trinuclear complexes (CTCs).
Date: September 11, 2020
Creator: Lu, Zhou; Chilukuri, Bhaskar; Yang, Chi; Rawashdeh, Abdel-Monem M.; Arvapally, Ravi K.; Tekarli, Sammer M. et al.
System: The UNT Digital Library
Climate Metrics for C1–C4 Hydrofluorocarbons (HFCs) (open access)

Climate Metrics for C1–C4 Hydrofluorocarbons (HFCs)

This article looks at hydrofluorocarbons (HFCs) which are potent greenhouse gases that are potential substitutes for ozone depleting substances. The Kigali amendment lists 17 HFCs that are currently in commercial use to be regulated under the Montreal Protocol. Future commercial applications may explore the use of other HFCs, most of which currently lack an evaluation of their climate metrics. In this work, atmospheric lifetimes, radiative efficiencies (REs), global warming potentials (GWPs), and global temperature change potentials (GTPs) for all saturated HFCs with fewer than 5 carbon atoms are estimated to help guide future usage and policy decisions.
Date: May 11, 2020
Creator: Burkholder, James B. (James Bart), 1954-; Marshall, Paul; Bera, Partha P.; Francisco, Joseph S. & Lee, Timothy J.
System: The UNT Digital Library
The genome of jojoba (Simmondsia chinensis): A taxonomically isolated species that directs wax ester accumulation in its seeds (open access)

The genome of jojoba (Simmondsia chinensis): A taxonomically isolated species that directs wax ester accumulation in its seeds

Article describes the high-quality, 887-Mb genome of jojoba assembled into 26 chromosomes with 23,490 protein-coding genes.
Date: March 11, 2020
Creator: Sturtevant, Drew; Lu, Shaoping; Zhou, Zhi-Wei; Shen, Yin; Wang, Shuo; Song, Jia-Ming et al.
System: The UNT Digital Library
Hypoxic level and duration differentially affect embryonic organ system development of the chicken (Gallus gallus) (open access)

Hypoxic level and duration differentially affect embryonic organ system development of the chicken (Gallus gallus)

This article investigates how key organ systems are affected by hypoxia. The results indicated that either modest hypoxia (15% O2) throughout development, or hypoxia at any level during the late stages (d 11 to 18), increased the heart and chorioallantoic membrane weight, which partly compensated for the detrimental effects of hypoxia on embryonic development.
Date: December 11, 2019
Creator: Zhang, H. & Burggren, Warren W.
System: The UNT Digital Library
Absolute band alignment at semiconductor-water interfaces using explicit and implicit descriptions for liquid water (open access)

Absolute band alignment at semiconductor-water interfaces using explicit and implicit descriptions for liquid water

Article presents a rigorous and systematic study of the band alignment of semiconductors in aqueous solutions by contrasting a range of hybrid explicit/implicit models against explicit atomistic simulations based on density-functional theory.
Date: October 11, 2019
Creator: Hörmann, Nicolas; Guo, Zhendong; Ambrosio, Francesco; Andreussi, Oliviero; Pasquarello, Alfredo & Marzari, Nicola
System: The UNT Digital Library
Classical trajectory Monte Carlo simulation of plasma fueling using magnetic plasma expulsion (open access)

Classical trajectory Monte Carlo simulation of plasma fueling using magnetic plasma expulsion

Article describes a study exploring the possibility of fueling a magnetically confined plasma using particle sources located inside of the plasma.
Date: July 11, 2019
Creator: Martinez, Armando & Ordonez, Carlos A.
System: The UNT Digital Library
Towards large scale hybrid QM/MM dynamics of complex systems with advanced point dipole polarizable embeddings (open access)

Towards large scale hybrid QM/MM dynamics of complex systems with advanced point dipole polarizable embeddings

Article presents a general route to hybrid Quantum Mechanics/Molecular Mechanics (QM/MM) Molecular Dynamics for complex systems using a polarizable embedding.
Date: June 11, 2019
Creator: Loco, Daniele; Lagardère, Louis; Cisneros, Gerardo Andrés; Scalmani, Giovanni; Frisch, Michael; Lipparini, Filippo et al.
System: The UNT Digital Library
Evaluation of a Chicken 600K SNP genotyping array in non-model species of grouse (open access)

Evaluation of a Chicken 600K SNP genotyping array in non-model species of grouse

This article tested the cross-species application of the Affymetrix 600K Chicken SNP array in five species of North American prairie grouse (Centrocercus and Tympanuchus genera). Two individuals were genotyped per species for a total of ten samples and a high proportion (91%) of the total 580 961 SNPs were genotyped in at least one individual (73–76% SNPs genotyped per species).
Date: October 19, 2018
Creator: Minias, Piotr; Dunn, Peter O.; Whittingham, Linda A.; Johnson, Jeff A. & Oyler-McCance, Sara
System: The UNT Digital Library
Facile Photochemical Syntheses of Conjoined Nanotwin Gold-Silver Particles within a Biologically-Benign Chitosan Polymer (open access)

Facile Photochemical Syntheses of Conjoined Nanotwin Gold-Silver Particles within a Biologically-Benign Chitosan Polymer

This article developed a simple photochemical method for making conjoined bi-metallic gold-silver (Au/Ag) nanotwins, a new breed of nanoparticles.
Date: March 6, 2019
Creator: Korir, Daniel K.; Gwalani, Bharat; Joseph, Abel; Kamras, Brian; Arvapally, Ravi K.; Omary, Mohammad A. et al.
System: The UNT Digital Library
Grand canonical simulations of electrochemical interfaces in implicit solvation models (open access)

Grand canonical simulations of electrochemical interfaces in implicit solvation models

Article discussing grand canonical simulations based on density-functional theory to study the thermodynamic properties of electrochemical interfaces of metallic electrodes in aqueous environments.
Date: August 31, 2018
Creator: Hörmann, Nicolas; Andreussi, Oliviero & Marzari, Nicola
System: The UNT Digital Library
Magnetic ordering in a vanadium-organic coordination polymer using a pyrrolo[2,3-d:5,4-d0] bis(thiazole)-based ligand (open access)

Magnetic ordering in a vanadium-organic coordination polymer using a pyrrolo[2,3-d:5,4-d0] bis(thiazole)-based ligand

This article presents the synthesis and characterization of a hybrid vanadium-organic coordination polymer with robust magnetic order, a Curie temperature TC of ~110 K, a coercive field of ~5 Oe at 5 K, and a maximum mass magnetization of about half that of the benchmark ferrimagnetic vanadium(tetracyanoethylene)~₂ (V·(TCNE)~₂).
Date: October 11, 2018
Creator: Getmanenko, Yulia A.; Mullins, Christopher S.; Nesterov, Vladimir N.; Lake, Stephanie; Risko, Chad & Johnston-Halperin, Ezekiel
System: The UNT Digital Library
Eight Genome Sequences of Cluster BE1 Phages That Infect Streptomyces Species (open access)

Eight Genome Sequences of Cluster BE1 Phages That Infect Streptomyces Species

This article reports eight newly isolated Streptomyces bacteriophages recovered using either direct plating or enrichment on three Streptomyces hosts.
Date: January 11, 2018
Creator: Hughes, Lee E.; Shaffer, Christopher D.; Ware, Vassie C.; Aguayo, Issac; Aziz, Rahat M.; Bhuiyan, Swapan et al.
System: The UNT Digital Library