Dehydration promotes phosphoramidate-linked amino acidyl and peptido adenosine conjugates.

Cyclic nucleoside phosphates have been shown previously to be adequately activated to oligomerise under dry conditions. Herein, it is demonstrated that 3',5'-cyclic adenosine monophosphate (3',5'-cAMP) and glycine when subjected to dehydration under alkaline conditions form phosphoramidate-linked conjugates. Solid-state reaction mechanisms investigated by DFT suggest why the reaction does not occur efficiently in the aqueous phase.

Dual Heterozygous Mutations in and in a Case of Nonclassic Congenital Adrenal Hyperplasia.

Background/objective: Nonclassic congenital adrenal hyperplasia (NCCAH) may be overlooked or mistaken for polycystic ovarian syndrome. Unlike congenital adrenal hyperplasia (CAH), the enzymatic activities of 21-hydroxylase or 11β-hydroxylase in NCCAH are not completely lost. In this case, NCCAH presented in a patient with and heterozygous mutations, one of which is a variant of unknown significance in .

Reaction pathways in the solid state and the Hubbard U correction.

We investigate how the Hubbard U correction influences vacancy defect migration barriers in transition metal oxide semiconductors. We show that, depending on the occupation of the transition metal d orbitals, the Hubbard U correction can cause severe instabilities in the migration barrier energies predicted using generalized gradient approximation density functional theory (GGA DFT). For the d oxide SrTiO, applying a Hubbard correction to the Ti 3d orbitals below 4-5 eV yields a migration barrier of ∼0.

The Hubbard-U correction and optical properties of d metal oxide photocatalysts.

We report a systematic investigation of individual and multisite Hubbard-U corrections for the electronic, structural, and optical properties of the metal titanate oxide d photocatalysts SrTiO and rutile/anatase TiO. Accurate bandgaps for these materials can be reproduced with local density approximation and generalized gradient approximation exchange-correlation density functionals via a continuous series of empirically derived U and U combinations, which are relatively insensitive to the choice of functional. On the other hand, lattice parameters are much more sensitive to the choice of U and U, but in a systematic way that enables the U and U corrections to be used to qualitatively gauge the extent of self-interaction error in the electron density.

A multifactorial severity score for left congenital diaphragmatic hernia in a high-risk population using fetal magnetic resonance imaging.

Background: Adverse outcomes for infants born with left congenital diaphragmatic hernia (CDH) have been correlated with fetal imaging findings.

Objective: We sought to corroborate these correlations in a high-risk cohort and describe a predictive mortality algorithm combining multiple imaging biomarkers for use in prenatal counseling.

Materials And Methods: We reviewed fetal MRI examinations at our institution from 2004 to 2016 demonstrating left-side CDH.

A three-dimensional cubic halogen-bonded network.

The rational, deliberate design of supramolecular architectures is of great importance for the discovery of complex materials. A three-dimensional cubic halogen-bonded network has been prepared by combination of an octahedral metal-containing halogen bond acceptor and a linear ditopic donor. This material displays α-Po pcu topology and is seven-fold interpenetrated.

Sensitised Ln Emission and Excited-State Dynamics of Cofacial 'Pacman' Porphyrin Terpyridine Complexes.

An asymmetric 'Pacman' metalloligand, [Zn(PXT)], which features a cofacial Zn -porphyrin unit (P) covalently attached to a terpyridine (T) chelating group via a rigid xanthene (X) moiety has been prepared, and its interactions with several different trivalent Ln cations (Nd , Gd , Yb and Lu ) have been examined. The formation of 1:1 metal-ligand complexes was monitored by H NMR spectroscopy and corroborated by HRMS data. Solution-stability constants were determined by UV/Vis titration, and the resulting complexes with Nd or Yb demonstrated sensitised emission in the NIR region due to energy transfer from the Zn -porphyrin donor to Ln acceptor.

Investigation of the identity of the nucleophile initiating the hydrolysis of phosphate esters catalyzed by dinuclear mimics of metallohydrolases.

di-Zinc(II) complexes of the ligands 2,6-bis((bis(2-methoxyethyl)amino)methyl)-4-methylphenol (HL1), 2,6-bis(bis(hydroxyethyl)aminomethyl)-4-methylphenol (HL2) and 2,6-bis((hydroxyethyl)(methoxyethyl)-aminomethyl)-4-methylphenol (HL3) have been prepared and characterized. The three ligands differ in their donor types, having ether donors (HL1), alkoxido donors (HL2) and both ether and alkoxido donors (HL3). These differences allowed an investigation into the role of the potential nucleophiles in the hydrolysis reaction with the phosphodiester substrate bis(2,4-dinitrophenyl)phosphate (BDNPP).