Electroanalytical chemists and others are concerned not only with the application of new
and classical techniques to analytical problems, but also with the fundamental theoretical …

We present a comprehensive review of methods and applications of molecular simulations
of interfacial systems. We give a detailed overview of the main techniques and major …

We describe and illustrate a simple procedure for identifying a liquid interface from atomic
coordinates. In particular, a coarse-grained density field is constructed, and the interface is …

Experiments and computer simulations have established that liquid water's surfaces can
deviate in important ways from familiar bulk behavior. Even in the simplest case of an air …

We report here a robust automated active site detection, docking, and scoring (AADS)
protocol for proteins with known structures. The active site finder identifies all cavities in a …

Pytim is a versatile python framework for the analysis of interfacial properties in molecular
simulations. The code implements several algorithms for the identification of instantaneous …

The interfacial tension (IFT) of a fluid–fluid interface plays an important role in a wide range
of applications and processes. When low IFT is desired, surface active compounds (eg …

In this study, classical molecular dynamic simulations have been used to examine the
molecular properties of the water-alkane interface at various NaCl salt concentrations (up to …

Methane-heavy hydrocarbons are typical mixtures in natural gas extraction, purification and
production processes. However, the microscopic behavior of methane diffusion, dissolution …

The role the charge sign of simple ions plays in determining their surface affinity in aqueous
solutions is investigated by computer simulation methods. For this purpose, the free surface …