Metal ions play significant roles in numerous fields including chemistry, geochemistry,
biochemistry, and materials science. With computational tools increasingly becoming …

Free-energy calculations in the framework of classical molecular dynamics simulations are
nowadays used in a wide range of research areas including solvation thermodynamics …

In this work, a force field for several ions in water is proposed. In particular, we consider the
cations Li+, Na+, K+, Mg 2+, and Ca 2+ and the anions Cl− and SO 4 2−⁠. These ions were …

Industrial development resulted to an increase in discharge of hazardous oily wastewater
with multi-component, which gravely threatens human health and the ecosystem. This is a …

In this work, an extension of the Madrid-2019 force field is presented. We have added the
cations Rb+ and Cs+ and the anions F−, Br−, and I−. These ions were the remaining alkaline …

The issues of electronic polarizability in molecular dynamics simulations are discussed. We
argue that the charges of ionized groups in proteins, and charges of ions in conventional …

In this work, we discuss the use of scaled charges when develo** force fields for NaCl in
water. We shall develop force fields for Na+ and Cl− using the following values for the …

Molecular simulations can elucidate atomistic-level mechanisms of key biological
processes, which are often hardly accessible to experiment. However, the results of the …

Electronic polarization effects play an important role in the interactions of charged species in
biologically relevant aqueous solutions, such as those involving salt ions, proteins, nucleic …

In this work, we computed electrical conductivities under ambient conditions of aqueous
NaCl and KCl solutions by using the Einstein–Helfand equation. Common force fields …