Water – Proteins – Ions

The way, proteins, ions and colloids interact in water, is influenced greatly by their hydration shell. This shell can be calculated to support the forecast of the reactions between all objects present in water. In this case, i call the formation of a somewhat stable ion – protein – colloid complex a nucleus.

Nucleation

calcium phosphate sphere
Calcium phosphate sphere depicted in an atomic force microscope. The salt was dissolved in water and subsequently dried on a Si-Waver.

If you add sufficient salt (and/or proteins) to water, it precipitates. You can look at the newly created phase by microscope, and you will find needles, platelets and even spheres (with subspheres, like blackberrys). This is especially true for calcium phosphate. How can this be? To answer this question, i started to write a program which models the events in the solution.

Calculations

The assembly of a few atoms can be modeled using various ab initio techniques. But soon enough the system becomes too complex to be modeled for every single atom, from here physical chemistry can describe a system in a statistic manner. What I do here is to link the results from ab initio simulations as close as possible to the well observable measurement values of wet chemistry, using python. The general approach is given in my “calculation approach“.

About ralf

I studied Geology at University Erlangen and got my PhD (bio-nanotechnology) at TU Dresden. In my spare time i program simulations and tinker around with data prediction methods. Frisbee is my favorite sport and i play guitar when my friends and i meet to make some music.
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