This article describes the computational design of proteins that bind the potent analgesic fentanyl.

This article reports on the origin, evolution, and diversification of the iron-sulfur (2Fe-2S) binding motif CDGSH.

This article uses equations for partition coefficients of compounds from water and the gas phase to various solvents to obtain descriptors for pentane-2,4-dione and 21 of its derivatives.

This article describes the exposure of quail embryos in the intact egg to hypoxia during "early" or "late" incubation for their entire 16-18 day incubation to determine critical windows for viability and growth.

Article describing an algorithm or computing the detailed surface charge distributions in equilibrium electrostatic situations and in steady-state DC circuits, and discuss the results of the computations of surface charge distributions for several systems.

Article describes experiment where CCSD(T) methods in conjunction with correlation consistent basis sets were used to predict the pKa for the deprotonation of methane in a 3d metal ion adduct, [M···CH4]+ (M = Sc–Cu), in dimethyl sulfoxide solvent, which is modeled by the SMD continuum solvent model.

This article discusses the finding that Apelblat model equation coefficients are found to give calculated mole fractions that exceed unity for the solubility of hexamethylene-1,6-bisthiosulphate disodium salt dihydrate dissolved in binary aqueous-ethanol solvent mixtures.

This article describes the exposure of freshly laid bobwhite quail eggs to one of five thermal regimes during a 12 day pre-incubation period.

This article evaluates the effects of enforced overexpression of two known G protein-coupled receptors in two phenotypically distinct breast cancer cell lines.

Article proposes a dynamic mathematical model that integrates various datasets and other information regarding the lignin pathway in Brachypodium distachyon and permits explanations for some counterintuitive observations.

This article proposes a dynamic mathematical model that integrates various datasets and other information regarding the lignin pathway in Brachypodium distachyon and permits explanations for some counterintuitive observations.

Article investigating the electronic structure of Fe/GeTe(111), a prototypical ferromagnetic/Rashba-ferroelectric interface, by performing density functional theory and Green's functions calculations complemented by x-ray photoemission spectroscopy.

Article reporting that CsBiNb₂O₇, a layered perovskite of Dion-Jacobson type, is a robust ferroelectric with sufficiently strong spin-orbit coupling and spin texture reversible by electric field. The study reveals that its topmost valence band's spin texture is quasi-independent from the momentum, as a result of the low symmetry of its ferroelectric phase. The peculiar spin-polarization pattern in the momentum space may yield the so-called “persistent spin helix,” a specific spin-wave mode which protects the spin from decoherence in the diffusive transport regime, potentially ensuring a very long spin lifetime in this material.