Isotope effects observed in diluted DO/HO mixtures identify HOD-induced low-density structures in DO but not HO.

Normal and heavy water are solvents most commonly used to study the isotope effect. The isotope effect of a solvent significantly influences the behavior of a single molecule in a solution, especially when there are interactions between the solvent and the solute. The influence of the isotope effect becomes more significant in DO/HO since the hydrogen bond in HO is slightly weaker than its counterpart (deuterium bond) in DO.

A Machine Learning Model of Chemical Shifts for Chemically and Structurally Diverse Molecular Solids.

Nuclear magnetic resonance (NMR) chemical shifts are a direct probe of local atomic environments and can be used to determine the structure of solid materials. However, the substantial computational cost required to predict accurate chemical shifts is a key bottleneck for NMR crystallography. We recently introduced ShiftML, a machine-learning model of chemical shifts in molecular solids, trained on minimum-energy geometries of materials composed of C, H, N, O, and S that provides rapid chemical shift predictions with density functional theory (DFT) accuracy.

Noise analysis of genome-scale protein synthesis using a discrete computational model of translation.

Noise in genetic networks has been the subject of extensive experimental and computational studies. However, very few of these studies have considered noise properties using mechanistic models that account for the discrete movement of ribosomes and RNA polymerases along their corresponding templates (messenger RNA (mRNA) and DNA). The large size of these systems, which scales with the number of genes, mRNA copies, codons per mRNA, and ribosomes, is responsible for some of the challenges.

[Use of allograft of pancreatic islet cell cultures in complex treatment of acute purulent process in patients with diabetes mellitus].

The results of treatment of 170 patients with diabetes mellitus and purulent wounds which appeared after opening the abscesses and phlegmons, and as well of 270 patients with gangrene of the lower extremities are presented. Early opening the abscess, improved quality of debridement of purulent wounds, and as well allotransplantation of pancreatic islet cell cultures (45 cases) permitted to stop progressing of the purulent process, place early secondary sutures, and in patients with the sutures placed, to achieve primary healing of the wounds.