Hydration-induced dynamical changes in lyophilised and weakly hydrated apoferritin: insights from molecular dynamics simulation.

The dynamics and functionality of proteins are significantly influenced by their interaction with water. For lyophilised ( ≤ 0.05 where = g of HO per g of protein) and weakly hydrated systems ( ≤ 0.

An experimentally representative in-silico protocol for dynamical studies of lyophilised and weakly hydrated amorphous proteins.

Characterization of biopolymers in both dry and weakly hydrated amorphous states has implications for the pharmaceutical industry since it provides understanding of the effect of lyophilisation on stability and biological activity. Atomistic Molecular Dynamics (MD) simulations probe structural and dynamical features related to system functionality. However, while simulations in homogenous aqueous environments are routine, dehydrated model assemblies are a challenge with systems investigated in-silico needing careful consideration; simulated systems potentially differing markedly despite seemingly negligible changes in procedure.

Fast Quantitative LC-MS/MS Determination of Illicit Substances in Solid and Liquid Unknown Seized Samples.

Narcotic and psychotropic substances are natural, synthetic, or semisynthetic compounds that are present in both solid and liquid illicit products. The alterations effects on the central nervous system related to their use can be psycholeptic, psychoanaleptic, or psychodiseptic and are able to generate tolerance, addiction, or dependence phenomena, creating social and public order problems. In this scenario, the analytical evaluations that aim to determine these analytes in seized nonbiological samples, and which assume the character of judicial evidence, must meet high analytical requirements of reliability, transparency, and procedures uniformity at a national level.

Fast liquid chromatography-tandem mass spectrometry method for the simultaneous determination of phytocannabinoids in oily based preparations.

The reported method aims to be a powerful aid for the simultaneous determination of tetrahydrocannabinol (THC), cannabidiol (CBD), cannabinol (CBN), cannabigerol (CBG), tetrahydrocannabinolic acid (THCA), cannabidiolic acid (CBDA), and tetrahydrocannabivarin (THCV) in oily based preparations. The chromatographic separation was carried out using an Hypersil Gold PFP (50 × 2.1 mm, 1.

Fabric-Phase Sorptive Membrane Array As a Noninvasive Sampling Device For Human Exposure To Different Compounds.

This study introduces an innovative device for the noninvasive sampling and chromatographic analysis of different compounds present in exhaled breath aerosol (EBA). The new sampling device, especially in light of the recent COVID-19 pandemic that forced many countries to impose mandatory facemasks, allows an easy monitoring of the subject's exposure to different compounds they may come in contact with, actively or passively. The project combines the advantages of a fabric-phase sorptive membrane (FPSM) as an sampling device with a validated LC-MS/MS screening procedure able to monitor more than 739 chemicals with an overall analysis time of 18 min.