Hierarchical pattern of microfibrils in a 3D fluorapatite-gelatine nanocomposite: simulation of a bio-related structure building process.

The shape development of a biomimetic fluorapatite-gelatine nanocomposite on the mum scale is characterised by a fractal mechanism with the origin being intrinsically coded in a (central) elongated hexagonal-prismatic seed. The 3D superstructure of the seed is distinctively overlaid by a pattern consisting of gelatine microfibrils. The orientation of the microfibrils is assumed to be controlled by an intrinsic electrical field generated by the nanocomposite during development and growth of the seed.

Molecular visualization in the rational drug design process.

The visualization of molecular scenarios on an atomic level can help to interpret experimental and theoretical findings. This is demonstrated in this review article with the specific field of drug design. State-of-the-art visualization techniques are described and applied to the different stages of the rational design process.

Parameterization of an empirical model for the prediction of n-octanol, alkane and cyclohexane/water as well as brain/blood partition coefficients.

Quantitative information of solvation and transfer free energies is often needed for the understanding of many physicochemical processes, e.g the molecular recognition phenomena, the transport and diffusion processes through biological membranes and the tertiary structure of proteins. Recently, a concept for the localization and quantification of hydrophobicity has been introduced (Jäger et al.