Molecular modelling and simulation of electrolyte solutions, biomolecules, and wetting of component surfaces

• Main Authors: Horsch, Martin, Becker, Stefan, Castillo, Juan Manuel, Deublein, Stephan, Fröscher, Agnes, Reiser, Steffen, Werth, Stephan, Vrabec, Jadran, Hasse, Hans
• Format: Journal Article
• Language: English
• Published: 17-05-2013
• Subjects: Computer Science - Computational Engineering, Finance, and Science; Physics - Computational Physics; Physics - Mesoscale and Nanoscale Physics; Physics - Soft Condensed Matter
• DOI: 10.48550/arxiv.1305.4048

Massively-parallel molecular dynamics simulation is applied to systems
containing electrolytes, vapour-liquid interfaces, and biomolecules in contact
with water-oil interfaces. Novel molecular models of alkali halide salts are
presented and employed for the simulation of electrolytes in aqueous solution.
The enzymatically catalysed hydroxylation of oleic acid is investigated by
molecular dynamics simulation taking the internal degrees of freedom of the
macromolecules into account. Thereby, Ewald summation methods are used to
compute the long range electrostatic interactions. In systems with a phase
boundary, the dispersive interaction, which is modelled by the Lennard-Jones
potential here, has a more significant long range contribution than in
homogeneous systems. This effect is accounted for by implementing the Janecek
cutoff correction scheme. On this basis, the HPC infrastructure at the
Steinbuch Centre for Computing was accessed and efficiently used, yielding new
insights on the molecular systems under consideration.