Over 2100 induction time experiments were carried out for the medium-sized, antipsychotic drug molecule, risperidone in seven different organic solvents. To reach the same induction time the required driving force increases in the order: cumene, toluene, acetone, ethyl acetate, methanol, propanol, and butanol, which reasonably well correlates to the interfacial energies as determined within cla...

Recent experiments on protein-folding dynamics have revealed strong evidence for internal friction effects. That is, observed relaxation times are not simply proportional to the solvent viscosity as might be expected if the solvent were the only source of friction. However, a molecular interpretation of this remarkable phenomenon is currently lacking. Here, we use all-atom simulations of peptid...

The electronic absorption profiles of 3-cyano-1,5-diarylformazans were recorded in different organic solvents having different polarities. Both macroscopic and microscopic aspects were contemplated to determine the influence of various solute-solvent interactions upon absorption spectral shifts. The effects of solvent polarity on the absorbance profiles of the compounds were evaluated. The mult...

The 1H nuclear spin-lattice relaxation time (T1) of H2 and H2@C60 in organic solvents varies with solvent, and it varies proportionally for H2 and for H2@C60. Since intermolecular magnetic interactions are ruled out, the solvent must influence the modulating processes of the relaxation mechanisms of H2 both in the solvent cage and inside C60. The temperature dependence of T1 also is very simila...

In the last 10 years there has been an increased interest in using techniques involving microwave-assisted extraction and pressurised solvent extraction in analytical laboratories. This review gives a brief overview of both methods, and reports on their application to the extraction of natural products. The influence of parameters such as the nature of the solvent and volume, temperature, time ...

Electrophilic aromatic sulfonation of benzene with sulfur trioxide is studied with ab initio molecular dynamics simulations in gas phase, and in explicit noncomplexing (CCl3F) and complexing (CH3NO2) solvent models. We investigate different possible reaction pathways, the number of SO3 molecules participating in the reaction, and the influence of the solvent. Our simulations confirm the existen...

The influence of solvent on the slow internal dynamics of proteins is studied by comparing molecular dynamics simulations of solvated and unsolvated lysozyme. The dynamical trajectories are projected onto the protein's normal modes in order to obtain a separate analysis for each of the associated time scales. The results show that solvent effects are important for the slowest motions (below app...

We present molecular dynamics simulations of a polymer in a solvent of monomers. We have studied the influence of the “quality” of the solvent on the radius of gyration. This is modelled by varying the emp of a Lennard-Jones potential, which describes the interaction of the monomers with the polymer segments. Starting from an isolated chain (c,~= 0), the introduction of a very small interaction...

In considering the explanation of the recognized influence of the solvent upon the carcinogenic effectiveness of a dissolved carcinogen we have focussed our attention upon the physical factors which affect the availability of the carcinogen to the tissues in situ. An attempted formulation (see Discussion) of a possible mechanism of transfer from the solvent to the nearby affected tissue suggest...