Molecular simulation of adsorption from dilute solutions
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Adsorption of biomolecules on surfaces is a perennial and general challenge relevant to many fields in biotechnology. A change of the Helmholtz free energy ΔA takes place when a molecule becomes adsorbed out of a bulk solution. The purpose of our investigations is to explore routes for the calculation of ΔA by molecular simulations. ΔA 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.
- Billes W, Bazant-Hegemark F, Mecke M, Wendland M, Fischer J (2003) Change of free energy during adsorption of a molecule. Langmuir 19: 10862-10868.
- Kirkwood JG (1935) Statistical mechanics of fluid mixtures. J Chem Phys 3: 300-313.
- MacKerell AD et al. (1998) All-atom empirical potential for modeling and dynamics studies of proteins. J Phys Chem B 102: 3586-3616.
- Maddox MW, Rowlinson JS (1993) Computer simulation of the adsorption of a fluid mixture in zeolite Y. J Chem Soc Faraday Trans 89: 3619-3621.
- Monson PA (1987) On the molecular basis of adsorbed solution behaviour. Chem Ing Sci 42: 505-513.
- Rouquerol F, Rouquerol J, Sing K (1999) In Adsorption by Powders and Porous Solids, pp 1, 10-11. Academic Press, London
- Sippl MJ (1990) Calculation of conformational ensembles from potential of mean force. J Mol Biol 213: 859-883.
- Vuong T, Monson PA (1999) Monte carlo simulations of adsorbed solutions in heterogeneous porous materials. Adsorption 5: 295-304.
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