Molecular dynamics simulation of solvent reorganization in ion transfer reaction near a smooth and corrugated surface

Article Abstract:

A study is conducted on the influence of different metal-water potentials on energetics of ion transfer reactions at metal electrodes by extensive molecular dynamics simulations. The slope barrier for ion and atom adsorption was found to be higher for a corrugated metal-water potential compared to a smooth metal-water potential, due to the more rigid water structure caused by the former potential.

Ion bombardment, Ion beam irradiation

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Permeation of small molecules through a lipid bilayer: a computer simulation study

Article Abstract:

Molecular dynamics (MD) simulations are used to study small molecule permeation through a dipalmitoylphospahtidylcholine (DPPC) bilayer. It is shown that the solubility-diffusion model, as applied in the context of MD computer simulations, is able to reproduce the relative permeabilities of eight small molecules representing common chemical functionalities.

Chemical compounds

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Reversible digitally filtered molecular dynamics

Article Abstract:

The extended version of the digital filtering method dynamics, which is known as the reversible digitally filtered molecular dynamics, is explained. Here, the digital filter is applied to velocities, which are generated from previous applications of the filter.

Analysis, Digital filters

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