Molecular simulation of adsorption from dilute solutions
Billes, W.; Tscheliessnig, R.; Fischer, J.
Acta Biochimica Polonica 52(3): 685-689
2005
ISSN/ISBN: 0001-527X PMID: 16082414 Document Number: 587111
Adsorption of biomolecules on surfaces is a perennial and general challenge relevant to many fields in biotechnology. A change of the Helmholtz free energy Delta A takes place when a molecule becomes adsorbed out of a bulk solution. Thepurpose of our investigations is to explore routes for the calculation of Delta A by molecular simulations. Delta A can be obtained both by integration over the mean force on a molecule and via the local density. It turns out that the route via the potential of mean force prevails over the latter due to better consistency. In this work we present results for systems of 1-centre and 2-centre Lennard-Jones mixtures at a 9/3 Lennard-Jones wall.