Key players driving the interaction of (bio)molecules and materials surfaces—An atomistic study

It is well known that key players for the interactions of (bio)molecules with materials surfaces are to be found in the molecular architecture itself as well as in their immediate environment. Solvated ionic species in a biological environment and the water itself significantly determines the nature of molecular contacts. Especially for molecules/ particles with titradable surface groups, additional environmental influences, such as ionic strength or pH thus contribute to the electrical double layer formed on the molecular surfaces and determine the nature of contacts. These effects on the molecular level are able to trigger macroscopic morphological changes of the adsorbed material. Usind atomistic simulations by means of force field and density funtional theory applications I will highlight the role of water and ions as well as the local surface charge distribution on the adsoption processes of selected protein - bioceramics interfaces.