Tag: Modellings

In chemistry, there are ions and neutral molecules. Ions have a total positive or negative charge, while neutral molecules are often polar. The polarity is due to the differences in electronegativities of different elements. For ionic molecules the formal charge is often drawn on one atom — pe...

This is another part of the series of blogs about molecular modelling, mainly about the actual usage of the software, rather than the detailed theory. The QM calculations are done with GAMESS, and visualisation with wxMacMolPlt. One of the main uses of quantum chemistry is to calculate the Gibbs ...

In simple words, let's say you have a protein molecule "A" that is a newly found protein, or it is a protein that is difficult to purify ( proteins are super-duper tough to purify, ufff I wish they weren't ), then we try finding a similar protein molecule to this molecule...