A level-set method is developed for numerically capturing the equilibrium solute-solvent interface that is defined by the recently proposed variational implicit solvent model [Dzubiella, Swanson, and McCammon, Phys. Rev. Lett. 104, 527 (2006); J. Chem. Phys. 124, 084905 (2006)]. In the level-set method, a possible solute-solvent interface is represented by the zero level set (i.e., the zero lev...

By utilizing Graphics Processing Units, we show that constant pH molecular dynamics simulations (CpHMD) run in Generalized Born (GB) implicit solvent for long time scales can yield poor pKa predictions as a result of sampling unrealistic conformations. To address this shortcoming, we present a method for performing constant pH molecular dynamics simulations (CpHMD) in explicit solvent using a d...

Solvent effects on polymer dynamics and structure are investigated using a mesoscopic solvent model that accounts for hydrodynamic interactions among the polymer beads. The simulation method combines molecular dynamics of the polymer chain, interacting with the solvent molecules through intermolecular forces, with mesoscopic multiparticle collision dynamics for the solvent molecules. Changes in...

An isocratic reversed phase high-performance liquid chromatographic method with ultraviolet detection at 220 nm has been developed for the quantification of itopride hydrochloride in tablet dosage form. The quantification was carried out using C(8) column (250 mm × 4.6 mm), 5-μm particle size SS column. The mobile phase comprised of two solvents (Solvent A: buffer 1.4 mL ortho-phosphoric acid a...

A simple and reliable method for quick estimation of the dielectric constant of a binary solvent mixture is proposed. The validity of the proposed method has been tested for a broad range of binary solvent mixtures

objective(s):the aim of this study was to improve flowability and compressibility characteristics of starch to use as a suitable excipient in direct compression tabletting. quasi-emulsion solvent diffusion was used as a crystal modification method. materials and methods: corn starch was dissolved in hydrochloric acid at 80˚c and then ethanol as a non-solvent was added with lowering temperature ...

In time-resolved laser pump, X-ray probe wide-angle X-ray scattering experiments on systems in solution the structural response of the system is accompanied by a solvent response. The solvent response is caused by reorganization of the bulk solvent following the laser pump event, and in order to extract the structural information of the solute, the solvent response has to be treated. Methodolog...

an air–assisted liquid–liquid microextraction method for the extraction and preconcentration of trace amounts of some synthetic phenolic antioxidants in biological fluids followed by their determination by gas chromatography–flame ionization detection has been reported. in this method the target analytes are extracted into a few microliters of carbon tetrachloride (extraction solvent) from an a...