Interfacial Excess Free Energies of Solid–Liquid Interfaces by Molecular Dynamics Simulation and Thermodynamic Integration

A method to compute the interfacial excess free energy of systems where a liquid phase is interacting with a solid phase is presented. The calculations are carried out by means of molecular dynamics simulations. The algorithm is based on a Read more ›

Erratum to ‘Modelling the behavior of 5-aminolevulinic acid and its alkyl esters in a lipid bilayer’ [Chem. Phys. Lett. 463 (2008) 178]

Due to an error in an analysis program, Fig. 4A in our Letter [1] was incorrectly plotted. The corrected graph is given herein. Edvin Erdtman ab, Daniel J.V.A. dos Santos c, Lennart Löfgren d, Leif A. Eriksson a* a Department Read more ›

Consistency of Ion Adsorption and Excess Surface Tension in Molecular Dynamics Simulations of Aqueous Salt Solutions

Molecular dynamics simulations of the liquid−vapor interface of aqueous solutions of sodium fluoride and of sodium iodide have been carried out using nonpolarizable force fields for ions and water molecules. Despite the absence of explicit polarizability, the tendency of iodide Read more ›

Modelling the behavior of 5-aminolevulinic acid and its alkyl esters in a lipid bilayer

5-Aminolevulinic acid (5ALA) and ester derivates thereof are used as prodrugs in photodynamic therapy (PDT). The behavior of 5ALA and three esters of 5ALA in a DPPC lipid bilayer is investigated. In particular, the methyl ester displays a very different Read more ›

Theoretical Study of Sequence Selectivity and Preferred Binding Mode of Psoralen with DNA

Psoralen interaction with two models of DNA was investigated using molecular mechanics and molecular dynamics methods. Calculated energies of minor groove binding and intercalation were compared in order to define a preferred binding mode for the ligand.We found that both Read more ›

Permeability of Psoralen Derivatives in Lipid Membranes

Molecular dynamics simulations have been performed to explore the distribution and translocation of a set of furocoumarins (psoralen derivatives) inside saturated and partially unsaturated lipid membranes. Within the simulations, strong accumulation of the photodynamic drugs is observed near the polar Read more ›

Chain length effect on the structure of alkyltrimethylammonium chloride monolayers between two immiscible liquids

The main purpose of this article is to understand at the microscopic level the possible effect of the chain length on the properties of an adsorbed monolayer between two immiscible liquids. We report a molecular dynamics simulation study of an Read more ›

Structure and Properties of Hexadecyltrimethylammonium Chloride Monolayers in Contact with Oil Films with Different Thicknesses

We report a study on the effects of the amount of oil (100, 300, and 1372 1,2-dichloroethane molecules) spread on a hexadecyltrimethylammonium (CTA) chloride monolayer adsorbed on water. There are some related experimental results, namely, by neutron reflection on the Read more ›

Molecular Dynamics Study of a Hexadecyltrimethylammonium Chloride Monolayer at the Interface between Two Immiscible Liquids

We have simulated a hexadecyltrimethylammonium (CTA) chloride monolayer adsorbed at the water/air and water/1,2-dichloroethane (DCE) interfaces. A diffusive electrical double layer was found formed by the chloride and CTA ions. It was found that the water molecules change their dipole Read more ›

Molecular Dynamics Study of the Calcium Ion Transfer across theWater/Nitrobenzene Interface

A study on the calcium ion transfer across the water/nitrobenzene interface is presented. The potential of mean force was calculated and a good agreement was found between the  experimental and the calculated free energy of transfer. This is a monotonically Read more ›