Alkali (Li+, Na+, K+, Rb+, and Cs+) and halide (F−, Cl−, Br−, and I−) ions play an important
role in many biological phenomena, roles that range from stabilization of biomolecular …

Using classical molecular dynamics simulations, we study ion− ion interactions in water. We
study the potentials of mean force (PMF) for the full set of alkali halide ion pairs, and in each …

Abstract pH is a critical parameter for biological and technological systems directly related
with electrical charges. It can give rise to peculiar electrostatic phenomena, which also …

Abstract Although, glyphosate (N-(phosphonomethyl) glycine) is one of the most widely used
herbicides in the world, its interaction with poorly crystalline iron oxides, such as ferrihydrite …

Realistic all-atom simulation of biological systems requires accurate modeling of both the
biomolecules and their ionic environment. Recently, ion nucleation phenomena leading to …

We study with the method of molecular dynamics simulation the structural properties of
aqueous solutions of NaCl, KCl and KF salts at ambient conditions and upon supercooling …

The growth of large and well ordered protein crystals remains the major obstacle in protein
structure determination by means of X-ray crystallography. One of the reasons is that the …

The microstructures of pure water and aqueous NaCl solutions over a wide range of salt
concentrations (0− 4 m) under ambient conditions are characterized by X-ray scattering and …

A coarse-grained model of NaCl in water is presented where the ions are modeled without
charge to avoid computationally challenging electrostatics. A monatomic model of water [V …

Highly concentrated NaCl brines are important geothermal fluids; chloride complexation of
metals in such brines increases the solubility of minerals and plays a fundamental role in the …