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Polarizable ab initio QM/MM Study of the Reaction Mechanism of N-tert-Butyloxycarbonylation of Aniline in [EMIm][BF4] (open access)

Polarizable ab initio QM/MM Study of the Reaction Mechanism of N-tert-Butyloxycarbonylation of Aniline in [EMIm][BF4]

This article presents the use of AMOEBA-based polarizable ab initio AM/MM simulations to investigate the reaction mechanism of the N-tert-butoxycarbonylation of aniline in a water/1-ethyl, 3-methyl imidazolium/tetrafluoroborate mixture.
Date: October 31, 2018
Creator: Vázquez-Montelongo, Erik Antonio; Vázquez-Cervantes, José Enrique & Cisneros, Gerardo Andrés
System: The UNT Digital Library
Green synthesis of olefin-linked covalent organic frameworks for hydrogen fuel cell applications (open access)

Green synthesis of olefin-linked covalent organic frameworks for hydrogen fuel cell applications

This article creates a green strategy to fabricate a highly crystalline olefin-linked pyrazine-based covalent organic framework (COF) with high robustness and porosity under solvent-free conditions. This study opens up new possibilities for the green synthesis of advanced materials and provides important guidance for the rational design and synthesis of polymeric materials for proton-exchange membrane fuel cell applications.
Date: March 31, 2021
Creator: Wang, Zhifang; Yang, Yi; Zhao, Zhengfeng; Zhang, Penghui; Zhang, Yushu; Liu, Jinjin et al.
System: The UNT Digital Library
Molecular Dynamics Simulations of the [2Fe–2S] Cluster-Binding Domain of NEET Proteins Reveal Key Molecular Determinants That Induce Their Cluster Transfer/Release (open access)

Molecular Dynamics Simulations of the [2Fe–2S] Cluster-Binding Domain of NEET Proteins Reveal Key Molecular Determinants That Induce Their Cluster Transfer/Release

Article examines NEET proteins and aberrant cluster release, which is implicated in a variety of human diseases, including cancer.
Date: October 31, 2017
Creator: Pesce, Luca; Calandrini, Vania; Marjault, Henri-Baptiste; Lipper, Colin H.; Rossetti, Gulia; Mittler, Ron et al.
System: The UNT Digital Library
Crucial Development: Criticality Is Important to Cell-to-Cell Communication and Information Transfer in Living Systems (open access)

Crucial Development: Criticality Is Important to Cell-to-Cell Communication and Information Transfer in Living Systems

This article is the fourth paper of the Special Issue Memory and Criticality. It bridges the the theoretical debate on the role of memory and criticality discussed in the three earlier manuscripts, with a review of key concepts in biology and focus on cell-to-cell communication in organismal development. The authors suggest that in conjunction with morphogenetic gradients, there exist gradients of information transfer creating cybernetic loops of stability and disorder, setting the stage for adaptive capability. Criticality, therefore, appears to be an important factor in the transmission, transfer and coding of information for complex adaptive system development.
Date: August 31, 2021
Creator: Hunt von Herbing, Ione; Tonello, Lucio; Benfatto, Maurizio; Pease, April & Grigolini, Paolo
System: The UNT Digital Library
Overexpression of phospholipid: diacylglycerol acyltransferase in Brassica napus results in changes in lipid metabolism and oil accumulation (open access)

Overexpression of phospholipid: diacylglycerol acyltransferase in Brassica napus results in changes in lipid metabolism and oil accumulation

Article studying the regulation of lipid metabolism in oilseeds.
Date: March 31, 2022
Creator: Fenyk, Stepan; Woodfield, Helen K.; Romsdahl, Trevor B.; Wallington, Emma J.; Bates, Ruth E.; Fell, David A. et al.
System: The UNT Digital Library
Loss of Migratory Traditions Makes the Endangered Patagonian Huemul Deer a Year-Round Refugee in Its Summer Habitat (open access)

Loss of Migratory Traditions Makes the Endangered Patagonian Huemul Deer a Year-Round Refugee in Its Summer Habitat

This article analyzes the historical spatiotemporal behavior of the huemul (Hippocamelus bisulcus), an endangered deer endemic to Patagonia. Losing migratory traditions is a major threat, and may explain their presently prevalent skeletal diseases, reduced longevity, and lacking recolonizations for most remaining huemul subpopulations.
Date: May 31, 2022
Creator: Flueck, Werner T.; Smith-Flueck, Jo Anne M.; Escobar, Miguel E.; Zuliani, Melina; Fuchs, Beat; Geist, Valerius et al.
System: The UNT Digital Library