Solvation, commonly called dissolution, is the process of attraction and association of molecules of a solvent with molecules or ions of a solute. As ions dissolve in a solvent they spread out and become surrounded by solvent molecules. The bigger the...
ABSTRACT Increasingly complex schemes for representing solvent effects in an implicit fashion are being used in computational analyses of biological macromolecules. These schemes speed up the calculations by orders of magnitude and are assumed to compromise little on essential features of the solvation...
ABSTRACT Helix-coil transitions in polyalanine molecules of length 10 are studied by multicanonical Monte Carlo simulations. The solvation effects are included by either a distance-dependent dielectric permittivity or by a term that is proportional to the solvent-accessible surface area of the peptide. We found...
Recent years have seen an increase in the monitoring of pharmaceutical residues in environmental water samples. A significant number of contaminants from common drug classes with analytes at very low concentrations have been reported to be present in rivers, streams and drinking water in both...
Combinatorial chemistry is an important tool in drug discovery. The technique enables researchers to create small molecule "libraries" that can include hundreds or thousands of compounds directed at one drug target. The vast majority of combinatorial libraries are stored in dimethyl sulphoxide (DMSO) prior to...
