waterpy – inner structure
To calculate the interaction of ions in water, i have written a lot of code and i realized i need a plan. Well, here it is, updated from time to time. Feel free to add your comment. (What is this … Continue reading
Category Archives: solution
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 … Continue reading
Calculating Ions in Water
I try to understand the accumulation of ions in Water by programming a simulation. Approach Using python and the equations of physical chemistry, a virtual solution is set up. All input parameters can be measured, calculated using ab initio methods … Continue reading
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 … Continue reading