Improving 1-propanol force field: a new methodology.

A new force field for 1-propanol, in the united and all atom models, has been obtained by combining two different empirical methodologies. The first was developed by scaling atom charges and Lennard-Jones parameters to fit the dielectric constant, surface tension, and density; this methodology is named three steps systematic parameterization procedure (3SSPP), as reported by Pérez de la Luz et al. (J Chem Theory Comput 14:5949-5958, 2018).

Electro-steric opening of the CLC-2 chloride channel gate.

The widely expressed two-pore homodimeric inward rectifier CLC-2 chloride channel regulates transepithelial chloride transport, extracellular chloride homeostasis, and neuronal excitability. Each pore is independently gated at hyperpolarized voltages by a conserved pore glutamate. Presumably, exiting chloride ions push glutamate outwardly while external protonation stabilizes it.

The line tension of two-dimensional ionic fluids.

Pressure tensor components are very useful in the calculation of the tension associated with a liquid-vapor interface. In this work, we present expressions for the pressure tensor components of two-dimensional ionic fluids, modeled at the level of the primitive model. As an application, we carried out molecular dynamics simulations of liquid-vapor interfaces to calculate the line tension of the 1:1 two-dimensional ionic fluid, whose liquid-vapor coexistence curve had already been obtained in a previous work.

Systematic procedure to parametrize force fields for molecular fluids.

A new strategy to develop force fields for molecular fluids is presented. The intermolecular parameters are fitted to reproduce experimental values of target properties at ambient conditions and also the critical temperature. The partial charges are chosen to match the dielectric constant.

A new force field of formamide and the effect of the dielectric constant on miscibility.

Current force fields underestimate significantly the dielectric constant of formamide at standard conditions. We present a derivation of an accurate potential for formamide, with a functional form based on the OPLS/AA force field. Our procedure follows the approach introduced by Salas et al.

Fluid-solid coexistence from two-phase simulations: binary colloidal mixtures and square well systems.

Molecular dynamics simulations are performed to clarify the reasons for the disagreement found in a previous publication [G. A. Chapela, F.

Liquid-vapor phase diagram and cluster formation of two-dimensional ionic fluids.

Direct molecular dynamics simulations on interfaces at constant temperature are performed to obtain the liquid-vapor phase diagram of the two-dimensional soft primitive model, an equimolar mixture of equal size spheres carrying opposite charges. Constant temperature and pressure simulations are also carried out to check consistency with interface simulations results. In addition, an analysis of the cluster formation of mixtures of particles with charge asymmetry in the range 1:1 to 1:36 at low and high densities is performed.

Equilibrium structure of the multi-component screened charged hard-sphere fluid.

The generalized mean spherical approximation of the structural properties of the binary charge-symmetric fluid of screened charged hard-spheres of the same diameter, i.e., the screened restricted primitive model, is extended to include binary charge-asymmetric and multi-component fluids.