Review of com­putational simulations of the chal­co­py­rite structure, oxidations and inter­actions with collectors.

The (001) and (010) surfaces of hydroxylapatite are key to understanding and modulating the mineral–organic interactions in bone tissues. The present work provides the structural and electrostatic properties of both stoichiometric and carbonated hydroxylapatite surfaces obtained with an ab initio quantum mechanics approach.

The influence of surfaces exposing ionizable groups on the crystallization of model proteins has been investigated.

A deep learning approach has been developed for analyzing small-angle scattering data, effectively addressing the potential inversion problem in colloids. The method is validated using both simulation results and experimental spectra of charged silica suspensions and is shown to outperform existing approaches in accuracy and efficiency. This study highlights the potential of deep learning in soft-matter research.

The structure of the CARD8 caspase-recruitment domain suggests that its regulatory functions may be mediated by electrostatic attractions between the CARD8 CARD and its partner domains.

The structure of the title compound is stabilized by the presence of N—HO and C—HO hydrogen bonds. Other inter­actions such as C—Hπ are also important in the analysis of the Hirshfeld surface. Mol­ecular docking studies show this compound to be a potential anti­coagulant agent.

The dihedral angles between the mean plane of the piperidine ring, which adopts a chair conformation, and the phenyl rings are 89.72 (8) and 48.32 (8)°. In the crystal, mol­ecules are linked into chains along the b-axis direction by C—HO hydrogen bonds.

The charge density of the monoclinic paracetamol drug has been derived from high-resolution X-ray diffraction. Topological features of the electron density and electrostatic potential are presented.

2-Methyl-3-[(2-methyl­phen­yl)carbamo­yl]phenyl acetate was synthesized, characterized by IR spectroscopy, and its crystal structure was determined from single-crystal data. In the crystal, mol­ecules are linked by N—HO hydrogen bonds. The two independent mol­ecules in the asymmetric unit adopt different conformations.

Structural differences between the ferroelectric and paraelectric phases of the phenazine–chloro­anilic co-crystal are quantitively established by interaction energies and the topological properties of the electron density. Electron-density analysis distinguishes two inequivalent O—HN hydrogen bonds of the ferroelectric phase and these are classified as strong and resonating hydrogen bonds in the crystal structure.