The reward for calculating

… the ionic accumulation is (who would have thought) scientific answers. The program is supposed to simulate the evolution of the hydration shell and return values like e.g. the Nernst layer around an ion – protein complex. Variations in the complex will lead to different water layers and support or hinder the reaction between molecules and proteins.

Later, the program is supposed to guide ab initio and molecular mechanical simulations. After looping over the steps mentioned before, and adapting the parameters almost automatically, the simulation should be able to forecast many solutions and “soluble situations”:

  • How big will the cluster become?
  • How will it interact with similar clusters?
  • If I measure a drop in pH, what does it mean for my colloids?
  • At which location will my cluster grow?
  • What is the influence of various salts on my proteins or colloids?
  • Why do I observe a certain effect? (e.g. a special morphology or a delay of a reaction)

A prelimary first alpha version of an abstract model is now online for you. You can play around with the parameters and copy/paste the calculation results: waterpy-abstract-model. Don’t forget to post a comment below.

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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