Although the nature of solvent-protein interactions is generally weak and non-specific, addition of cosolvents such as denaturants and osmolytes strengthens protein-protein interactions for some proteins, whereas it weakens protein-protein interactions for others. This is exemplified by the puzzling observation that addition of glycerol oppositely affects the association constants of two antibo...

Liquid droplets of argon surrounded by the vapor for various temperatures and various sizes have been simulated by the molecular dynamics method. Macroscopic characteristics of droplets such as density and pressure profiles and surface tension are estimated. The largest droplets with the equimolar dividing radius of about 20 Å resemble to the saturated macroscopic drops. Smaller droplets have s...

Aerosol particles in the atmosphere are important participants in the formation of cloud droplets and have significant impact on cloud albedo and global climate. According to the Köhler theory which describes the nucleation and the equilibrium growth of cloud droplets, the surface tension of an aerosol droplet is one of the most important factors that determine the critical supersaturation of d...

The molecular dynamic (MD) modeling approach was applied to evaluate the effect of an external electric field on soybean hydrophobic protein and surface properties. Nominal electric field strengths of 0.002 V/nm and 0.004 V/nm had no major effect on the structure and surface properties of the protein isolate but the higher electric field strength of 3 V/nm significantly affected the protein con...

Eight molecular dynamics simulations of a hydrated lipid bilayer have been carried out differing only in the applied surface tension, g, defining the boundary conditions of the periodic cell. The calculated surface area per molecule and deuterium order parameter profile are found to depend strongly on g. We present several methods to calculate the area compressibility modulus, KA , from the sim...

We introduce a method of molecular dynamics in shape space aimed at metal clusters. The ionic degrees of freedom are described via a dynamically deformable jellium with inertia parameters derived from an incompressible, irrotational flow. The shell correction method is used to calculate the electronic potential energy surface underlying the dynamics. Our finite-temperature simulations of Ag14 a...

Liquid droplets of water and argon surrounded by their vapor have been simulated by the molecular dynamics method. To explore the surface phenomena of clusters, each molecule is classified into 'liquid', 'surface', or 'vapor' with respect to the number of neighbor molecules. The contribution of a 'surface' molecule of the water cluster to the far infrared spectrum is almost the same as that of ...