It is reported that salvianolic acid B, a bioactive phenolic compound contained in the root of Salvia miltiorrhiza, exhibits a much stronger activity in free radical scavenging and antioxidance than those of vitamin E. When a conventional refluxing method is adopted to extract salvianolic acid B from the root, in which the materials are subjected to higher temperature and longer time, the yield...

Temperature-based replica-exchange molecular dynamics (REMD), in which multiple simultaneous simulations, or replicas, are run at a range of temperatures, has become increasingly popular for exploring the energy landscape of biomolecular systems. The practical application of REMD toward systems of biomedical interest is often limited by the rapidly increasing number of replicas needed to model ...

We present a method to derive implicit solvent models of electrolyte solutions from all-atom descriptions; providing analytical expressions of the thermodynamic and structural properties of the ions consistent with the underlying explicit solvent representation. Effective potentials between ions in solution are calculated to perform perturbation theory calculations, in order to derive the best ...

This work presents an extension of the linear response TDDFT/EFP method to the nonlinear-response regime together with the implementation of nonlinear-response TDDFT/EFP in the quantum-chemistry computer package GAMESS. Included in the new method is the ability to calculate the two-photon absorption cross section and to incorporate solvent effects via the EFP method. The nonlinear-response TDDF...

We describe two centrifugal analyzer methods for measuring total bilirubin in serum. Diazotized 2-chloroaniline-5-sulfonic acid is used in both. In the first procedure, ethylene glycol and methanol are used as an accelerator solvent; results correlate well with those by a Jendrassik and Grof method adapted to the centrifugal analyzer, but there is considerable hemolysis interference. In the sec...

Eutectic solvent can solubilize high amount of some therapeutic compounds. Volatile eutectic solvent is interesting to be used as solvent in the preparation of nanosuspension with emulsion solvent evaporation technique. The mechanism of transformation from the eutectic emulsion to nanosuspension was investigated in this study. The 30% w/w ibuprofen eutectic solution was used as the internal pha...

Tannin is a very versatile industrial material found in many parts of plants such as the bark of Eucalyptus camadulensis (EC). The bark of EC that normally peels off during the dry season has usually served as anxious substrate for pathogens. In the present experiment, tannin was leached from the bark of EC using water as solvent. Tannin produced varied from 5 to 12%. The yield obtained was fou...

We present a trajectory-based method with which to learn information about the qualitative role that solvent molecules play in dynamic simulations of reactions that occur in solution. A spatial grid is superimposed on the system being simulated, and average fluxes of solvent molecules between cells on the grid are calculated along reactive trajectories. The average solvent fluxes form a much sm...

This paper describes the development of a method to calculate the overall "greenness" of a pharmaceutical process that uses multiple solvents. This calculation is made by taking into account various environmental parameters and determining an overall greenness index. Through this method a scientist or engineer can effectively determine alternative, "greener" solvents or processes based on the u...