The AusTraits plant dictionary.

Traits with intuitive names, a clear scope and explicit description are essential for all trait databases. The lack of unified, comprehensive, and machine-readable plant trait definitions limits the utility of trait databases, including reanalysis of data from a single database, or analyses that integrate data across multiple databases. Both can only occur if researchers are confident the trait concepts are consistent within and across sources.

Proximal tubular transport of Metallothionein-Mercury complexes and protection against nephrotoxicity.

Mercury (Hg) is an important environmental toxicant to which humans are exposed on a regular basis. Mercuric ions within biological systems do not exist as free ions. Rather, they are bound to free sulfhydryl groups (thiols) on biological molecules.

Prioritized polycystic kidney disease drug targets and repurposing candidates from pre-cystic and cystic mouse Pkd2 model gene expression reversion.

Background: Autosomal dominant polycystic kidney disease (ADPKD) is one of the most prevalent monogenic human diseases. It is mostly caused by pathogenic variants in PKD1 or PKD2 genes that encode interacting transmembrane proteins polycystin-1 (PC1) and polycystin-2 (PC2). Among many pathogenic processes described in ADPKD, those associated with cAMP signaling, inflammation, and metabolic reprogramming appear to regulate the disease manifestations.

Hepatic processing of mercuric ions facilitates delivery to renal proximal tubules.

Mercury (Hg) is a toxic heavy metal to which humans are exposed on a regular basis. Hg has a high affinity for thiol-containing biomolecules with the majority of Hg in blood being bound to albumin. The current study tested the hypothesis that circulating Hg-albumin complexes are taken up into hepatocytes and processed to form Hg-glutathione (GSH) conjugates (GSH-Hg-GSH).

Opioid prescribing history prior to heroin overdose among commercially insured adults.

Background: Since 2010, heroin-related overdoses have risen sharply, coinciding with policies to restrict access to prescription opioids. It is unknown if patients tapered or discontinued off prescription opioids transitioned to riskier heroin use. This study examined opioid prescribing, including long-term opioid therapy (LTOT) and discontinuation, prior to heroin overdose.

Relationship Between Faculty Characteristics and Emotional Exhaustion in a Large Academic Medical Center.

Objective: We evaluated associations between emotional exhaustion (EE), a measure of burnout, among medical school faculty and: demographic and professional characteristics, workplace stressors, coping skills, resilience, sufficient personal time, and depressive symptoms. Respondents completed surveys in November 2017.

Methods: We conducted bivariate and multivariable logistic regression and recycled predictions models to estimate associations between characteristics and probability of EE.

Association of Medicare Part D Benzodiazepine Coverage Expansion With Changes in Fall-Related Injuries and Overdoses Among Medicare Advantage Beneficiaries.

Importance: Benzodiazepines, which are associated with safety-related harms for older adults, were not covered when the US Medicare Part D prescription drug benefit began. Coverage was extended to benzodiazepines in 2013.

Objective: To examine whether the expansion of benzodiazepine coverage among Medicare Advantage (MA) beneficiaries was associated with increases in fall-related injuries or overdoses among older adults.

Blood Pressure Reference Intervals for Ketamine-sedated Rhesus Macaques ().

Appropriate calculation and use of reference intervals have widespread clinical and research implications. Unfortunately, reference intervals for blood pressure in one of the most commonly used NHP species, rhesus macaques (), have never been calculated. Although anesthetic drugs and noninvasive methods of blood pressure measurement both have known effects on blood pressure values, their use provides the safest, fastest, and most widely used approach to clinical evaluation and blood pressure collection in this species.

Experimental Infection of Mice with as a Model for Human Phaeohyphomycosis.

is a ubiquitous, dematiaceous mold capable of causing cutaneous and subcutaneous lesions in humans. In the last decade, has been associated with emergent systemic fungal infections in aquatic animals, including cultured sturgeon ( spp.), captive amphibians, and wild reptiles.

A field strain of minute virus of mice (MVMm) exhibits age- and strain-specific pathogenesis.

The influence of mouse strain, immune competence and age on the pathogenesis of a field strain of minute virus of mice (MVMm) was examined in BALB/c, C3H, C57BL/6 and SCID mice experimentally infected as neonates, weanlings and adults. Sera, bodily excretions and tissues were harvested at 7, 14, 28 and 56 days after inoculation and evaluated by serology, quantitative PCR and histopathology. Seroconversion to recombinant viral capsid protein 2 was consistently observed in all immunocompetent strains of mice, regardless of the age at which they were inoculated, while seroconversion to the viral nonstructural protein 1 was only consistently detected in neonate inoculates.

Design, synthesis, and DNA sequence selectivity of formaldehyde-mediated DNA-adducts of the novel N-(4-aminobutyl) acridine-4-carboxamide.

A novel derivative of the anti-tumor agent N-[2-(dimethylamino)ethyl]acridine-4-carboxamide (DACA) was prepared by reduction of 9-oxoacridan-4-carboxylic acid to acridine-4-carboxylic acid with subsequent conversion to N-(4-aminobutyl)acridine-4-carboxamide (C4-DACA). Molecular modeling studies suggested that a DACA analogue comprising a side chain length of four carbons was optimal to form formaldehyde-mediated drug-DNA adducts via the minor groove. An in vitro transcription assay revealed that formaldehyde-mediated C4-DACA-DNA adducts selectively formed at CpG and CpA dinucleotide sequences, which is strikingly similar to that of formaldehyde-activated anthracenediones such as pixantrone.

Can cyclic HIV protease inhibitors bind in a non-preferred form? An ab initio, DFT and MM-PB(GB)SA study.

X-ray crystallography studies have identified that most cyclic inhibitors of HIV protease (including cyclic ureas) bind in a symmetric manner, however some cyclic inhibitors, such as cyclic sulfamides, bind in a non-symmetric manner. This raises the question as to whether it is possible for cyclic sulfamides to bind symmetrically and conversely for cyclic ureas to bind non-symmetrically. Herein we report an analysis of the conformational preference of cyclic ureas and sulfamides both free in solution and bound to HIV protease, including an investigation of the effect of branching.

Effect of atomic charge, solvation, entropy, and ligand protonation state on MM-PB(GB)SA binding energies of HIV protease.

The molecular mechanics-Poisson-Boltzmann surface area (MM-PBSA) and MM-generalized-Born surface area (MM-GBSA) approaches are commonly used in molecular modeling and drug design. Four critical aspects of these approaches have been investigated for their effect on calculated binding energies: (1) the atomic partial charge method used to parameterize the ligand force field, (2) the method used to calculate the solvation free energy, (3) inclusion of entropy estimates, and (4) the protonation state of the ligand. HIV protease has been used as a test case with six structurally different inhibitors covering a broad range of binding strength to assess the effect of these four parameters.

Effect of structural stress on the flexibility and adaptability of HIV-1 protease.

Resistance remains a major issue with regards to HIV-1 protease, despite the availability of numerous HIV-1 protease inhibitors and copious amounts of structural and binding data. In an effort to improve our understanding of how HIV-1 protease is able to "outsmart" new drugs, we have investigated the flexibility of HIV-1 protease and in particular how it adapts to different structural stresses. Our analysis has highlighted the effects of space group on the variability between structures of HIV-1 protease and suggests that consideration of multiple structures and appropriate consideration of different conformations of the Ile50 residue is necessary in any structural analysis.

Binding of an RNA pol II Ligand to the WW Domain of Pin1 Using Molecular Dynamics Docking Simulations.

A novel docking protocol using a long, all atom molecular dynamics (MD) simulation, in an explicit solvent medium, without using any distance constraints is presented. This MD docking protocol is able to dock ligands, based on the C-terminal domain (CTD) of RNA polymerase II, into the tryptophan-tryptophan (WW) domain of Pin1. In this docking process, a significant loop-bending event occurs in order to encircle the ligand into its solvent exposed binding site, which cannot be simulated using current protocols.

Barminomycin, a model for the development of new anthracyclines.

Barminomycin is a member of the anthracycline class of anticancer agents and was originally discovered as a pink/red complex with DNA and RNA and named SN-07. The chromophore was subsequently separated from the nucleic acids by nuclease digestion and contained the four-membered anthraquinone ring system characteristic of anthracyclines, but with an unusual eight membered ring that contained a carbinolamine which readily interconverted to an imine. The imine form is analogous to the formaldehyde-activated form of other anthracyclines such as doxorubicin.

Structural characterisation of PinA WW domain and a comparison with other group IV WW domains, Pin1 and Ess1.

The NMR solution structure of the PinA WW domain from Aspergillus nidulans is presented. The backbone of the PinA WW domain is composed of a triple-stranded anti-parallel beta-sheet and an alpha-helix similar to Ess1 and Pin1 without the alpha-helix linker. Large RMS deviations in Loop I were observed both from the NMR structures and molecular dynamics simulation suggest that the Loop I of PinA WW domain is flexible and solvent accessible, thus enabling it to bind the pS/pT-P motif.

CarboMedics Mitroflow pericardial aortic bioprosthesis - performance in patients aged 60 years and older after 15 years.

Background: The purpose of this study was to carry out a current assessment of the Mitroflow pericardial bioprosthesis (model 11) according to the durability of the prosthesis after 15 years in patients aged 60 years or older.

Methods: This bioprosthesis was implanted in 161 patients (mean age 69.5 +/- 6.

PinA from Aspergillus nidulans binds to pS/pT-P motifs using the same Loop I and XP groove as mammalian Pin1.

Binding of the Cdc25c-T48 ligand to PinA from Aspergillus nidulans has been characterised by the identification of 15N and 1H resonances from 1H-15N HSQC NMR titration experiments using previous backbone assignments. It is shown that the binding site for the Cdc25c-T48 ligand with PinA is the same as in the mammalian protein Pin1, although with a reduced binding affinity. It had previously been proposed that the arginine residue (R17) in the loop I region of the Pin1 WW domain is essential for binding to the pSer/pThr-Pro motifs of phosphorylated ligands such as Cdc25c.

An FcgammaRIIa-binding peptide that mimics the interaction between FcgammaRIIa and IgG.

A disulphide-constrained peptide that binds to the low affinity Fc receptor, FcgammaRIIa (CD32) has been identified and its structure solved by NMR. Linear (7-mer and 12-mer) and disulphide-constrained (7-mer) phage display peptide libraries were panned on recombinant soluble FcgammaRIIa genetically fused to HSA (HSA-FcgammaRIIa). Peptides were isolated only from the constrained peptide library and these contained the consensus sequence, CWPGWxxC.

Characterisation of the extracellular polysaccharides produced by isolates of the fungus Acremonium.

Solid state (13)C NMR studies of the extracellular glucans from the fungi Acremonium persicinum C38 (QM107a) and Acremonium sp. strain C106 indicated a backbone of (1-->3)-beta-linked glucosyl residues with single (1-->6)-beta-linked glucosyl side branches for both glucans. Analyses of enzymatic digestion products suggested that the average branching frequency for the A.

Stability and stabilization of the lattice Boltzmann method.

We revisit the classical stability versus accuracy dilemma for the lattice Boltzmann methods (LBM). Our goal is a stable method of second-order accuracy for fluid dynamics based on the lattice Bhatnager-Gross-Krook method (LBGK). The LBGK scheme can be recognized as a discrete dynamical system generated by free flight and entropic involution.

The conformation of acetylated virginiamycin M1 and virginiamycin M1 in explicit solvents.

The three-dimensional structure of acetylated virginiamycin M(1) (acetylated VM1) in chloroform and in a water/acetonitrile mixture (83:17 v/v) have been established through 2D high resolution NMR experiments and molecular dynamics modeling and the results compared with the conformation of the antibiotic VM1 in the same and other solvents. The results indicated that acetylation of the C-14 OH group of VM1 caused it to rotate about 90 degrees from the position it assumed in non-acetylated VM1. The conformation of both VM1 and acetylated VM1 appear to flatten in moving from a nonpolar to polar solvent.

Stabilization of the lattice Boltzmann method using the Ehrenfests' coarse-graining idea.

The lattice Boltzmann method (LBM) and its variants have emerged as promising, computationally efficient and increasingly popular numerical methods for modeling complex fluid flow. However, it is acknowledged that the method can demonstrate numerical instabilities, e.g.