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

摘要

Massively-parallel molecular dynamics simulation is applied to systemscontaining electrolytes, vapour-liquid interfaces, and biomolecules in contactwith water-oil interfaces. Novel molecular models of alkali halide salts arepresented and employed for the simulation of electrolytes in aqueous solution.The enzymatically catalysed hydroxylation of oleic acid is investigated bymolecular dynamics simulation taking the internal degrees of freedom of themacromolecules into account. Thereby, Ewald summation methods are used tocompute the long range electrostatic interactions. In systems with a phaseboundary, the dispersive interaction, which is modelled by the Lennard-Jonespotential here, has a more significant long range contribution than inhomogeneous systems. This effect is accounted for by implementing the Janecekcutoff correction scheme. On this basis, the HPC infrastructure at theSteinbuch Centre for Computing was accessed and efficiently used, yielding newinsights on the molecular systems under consideration.