We examine the dynamical (un)folding pathways of the C-terminal beta-hairpin of protein G-B1 at room temperature in explicit solvent, by employing transition path sampling algorithms. The path ensembles contain information on the folding kinetics, including solvent motion. We determine the transition state ensembles for the two main transitions: 1), the hydrophobic collapse; and 2), the backbon...

A new method, called Protonate3D, is presented for the automated prediction of hydrogen coordinates given the 3D coordinates of the heavy atoms of a macromolecular structure. Protonate3D considers side-chain "flip," rotamer, tautomer, and ionization states of all chemical groups, ligands, and solvent, provided suitable templates are available in a parameter file. The energy model includes van d...

The development of NIRS calibration model as a rapid, precise, robust, and cost-effective method to estimate oil content in ground seeds of worldwide safflower germplasm collection grown under different agro-climatic conditions was the key objective of this research project. The oil content was measured by accelerated solvent extraction method in a total of 328 samples collected across 2004 (16...

This study investigated and validated the optimum conditions for a supercritical fluid extraction (SFE) method using bis(2,4,4-trimethylpentyl)monothiophosphinic acid as a chelating ligand, for subsequent ICP-MS analyses of mercury, cadmium and lead in sediment. Several combinations of pressure, temperature and modifier (P-T-M) conditions for SFE were tested and an appropriate collection solven...

A simple, rapid, and sensitive fluorimetric method was developed and validated to quantify curcumin in lipid and polymeric nanocapsule suspensions, using acetonitrile as a solvent. The excitation and emission wavelengths were set at 397 nm and 508 nm, respectively. The calibration graph was linear from 0.1 to 0.6 mg/mL with a correlation coefficient of 0.9982. The detection and quantitation lim...

A micromethod is described for the separation and quantitative determination of individual bile acids in duodenal content and bile. After a mild saponification procedure for splitting the taurine and glycine conjugates, the products are separated by thin-layer chromatography on silicagel layer with the solvent system //0-octane-ethyl acetate-acetic acid (60 ml + 35 ml + 5 ml) and determined by ...

In present study, a DLLME-HPLC-UV method was developed and validated for the extraction, pre–concentration, and subsequently quantification of vitamin D3 (Vit D3) in milk and yogurt samples. In order to be able to extract Vit D3 from studied samples efficiently, the DLLME procedure was optimized with respect to the parameters affecting the extraction efficacy, w...

In present study, a DLLME-HPLC-UV method was developed and validated for the extraction, pre–concentration, and subsequently quantification of vitamin D3 (Vit D3) in milk and yogurt samples. In order to be able to extract Vit D3 from studied samples efficiently, the DLLME procedure was optimized with respect to the parameters affecting the extraction efficacy, w...

Background and Objectives: Heterocyclic aromatic amines (HAAs) are carcinogenic and mutagenic substances, which are formed during the heating process of proteinaceous foods such as meat and meat products. The extraction of these compounds from the complex matrix of meat products was carried out by microwave assisted pre-extraction and a precise, rapid and high sensitive microextraction method. ...

Deep eutectic solvents (DESs) have attracted significant attention as a promising green media. In this work, twenty-five kinds of benign choline chloride-based DESs with microwave-assisted methods were applied to quickly extract active components from Radix Salviae miltiorrhizae. The extraction factors, including temperature, time, power of microwave, and solid/liquid ratio, were investigated s...