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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
Object Type: Article
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)
Object Type: Article
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.
Object Type: Article
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.
Object Type: Article
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.
Object Type: Article
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.
Object Type: Article
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.
Object Type: Article
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.
Object Type: Article
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
Object Type: Article
System: The UNT Digital Library
Insight into wild-type and T1372E TET2-mediated 5hmC oxidation using ab initio QM/MM calculations (open access)

Insight into wild-type and T1372E TET2-mediated 5hmC oxidation using ab initio QM/MM calculations

This article studies the catalytic mechanism of oxidation of 5hmC to 5fC by WT and T1372E TET2 using an ab initio quantum mechanical/molecular mechanical (QM/MM) approach.
Date: September 11, 2018
Creator: Torabifard, Hedieh & Cisneros, Gerardo Andrés
Object Type: Article
System: The UNT Digital Library
The Mechanisms and Biomedical Applications of an NIR BODIPY-Based Switchable Fluorescent Probe (open access)

The Mechanisms and Biomedical Applications of an NIR BODIPY-Based Switchable Fluorescent Probe

This article investigates the switching mechanism of a recently reported near-infrared environment-sensitive fluorophore, ADP(CA)₂.
Date: February 11, 2017
Creator: Cheng, Bingbing; Bandi, Venugopal; Yu, Shuai; D'Souza, Francis; Nguyen, Kytai T.; Hong, Yi et al.
Object Type: Article
System: The UNT Digital Library

Commentary on "Measurement and Correlation of the Solubility of Telmisartan (Form A) in Nine Different Solvents from 277.85 to 338.35 K"

This article presents the correct computation methodology for determining solute descriptors from experimental solubility data.
Date: November 11, 2016
Creator: Acree, William E. (William Eugene); Horton, Melissa Y.; Higgins, Elizabeth & Abraham, M. H. (Michael H.)
Object Type: Article
System: The UNT Digital Library
Electrochemical Synthesis of Rare Earth Ceramic Oxide Coatings (open access)

Electrochemical Synthesis of Rare Earth Ceramic Oxide Coatings

This book chapter discusses the electrochemical synthesis of lanthanum, cerium, and praseodymium oxides.
Date: November 11, 2015
Creator: Golden, Teresa; Shang, Yajuan; Wang, Qi & Zhou, Ting
Object Type: Book Chapter
System: The UNT Digital Library

Biological Systems Dataset

Dataset generated for research on biological systems.
Date: July 11, 2014
Creator: Kuprasertkul, Nina; Mehta, Sumedha & Wadawadigi, Akash
Object Type: Dataset
System: The UNT Digital Library

Blood Brain Organic Solute Descriptors

Dataset generated for research on blood brain organic solute descriptors.
Date: July 11, 2014
Creator: Kupra, Nina; Mehta, Sumedha & Wadawadigi, Akash
Object Type: Dataset
System: The UNT Digital Library

Blood Fat Solute Descriptors Dataset

Dataset generated for research on blood fat solute descriptors.
Date: July 11, 2014
Creator: Kuprasertkul, Nina; Mehta, Sumedha & Wadawadigi, Akash
Object Type: Dataset
System: The UNT Digital Library

Blood Liver Organic Solute Descriptors Dataset

Dataset generated for research on blood liver organic solute descriptors.
Date: July 11, 2014
Creator: Kuprasertkul, Nina; Mehta, Sumedha & Wadawadigi, Akash
Object Type: Dataset
System: The UNT Digital Library

Bluegill Dataset

Dataset generated for research on bluegills.
Date: July 11, 2014
Creator: Kuprasertkul, Nina; Mehta, Sumedha & Wadawadigi, Akash
Object Type: Dataset
System: The UNT Digital Library

[Dataset Supplemental Material and References]

Supplemental materials and references accompanying a series of chemistry datasets.
Date: July 11, 2014
Creator: Kuprasertkul, Nina; Mehta, Sumedha & Wadawadigi, Akash
Object Type: Dataset
System: The UNT Digital Library

Goldfish Dataset

Dataset generated for research on goldfish.
Date: July 11, 2014
Creator: Kuprasertkul, Nina; Mehta, Sumedha & Wadawadigi, Akash
Object Type: Dataset
System: The UNT Digital Library

Ionic Liquids Dataset

Dataset generated for research on ionic liquids.
Date: July 11, 2014
Creator: Kuprasertkul, Nina; Mehta, Sumedha & Wadawadigi, Akash
Object Type: Dataset
System: The UNT Digital Library

Log LC Bluegill Dataset

Dataset generated for research on bluegills.
Date: July 11, 2014
Creator: Kuprasertkul, Nina; Mehta, Sumedha & Wadawadigi, Akash
Object Type: Dataset
System: The UNT Digital Library

Log LC Daphnia pulex Dataset

Dataset generated for research on Daphnia pulex.
Date: July 11, 2014
Creator: Kuprasertkul, Nina; Mehta, Sumedha & Wadawadigi, Akash
Object Type: Dataset
System: The UNT Digital Library

Log LC Goldfish Dataset

Dataset generated for research on goldfish.
Date: July 11, 2014
Creator: Kuprasertkul, Nina; Mehta, Sumedha & Wadawadigi, Akash
Object Type: Dataset
System: The UNT Digital Library