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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
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
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
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)
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
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
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
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
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