Toxins by first-principles: Electronic structure mapping structural changes

In this work, we apply first-principles calculations combined with model potential dynamics simulations to investigate structural and electronic aspects of toxins. The dynamics were carried out for ω-conotoxins MVIIA and MVIIC as well as for mutated structures in which tyrosine at position 13, a key residue for the toxin function, was replaced by alanine. An analysis of the electronic structure of specific snapshots shows that structural changes may be mapped in the local electronic behavior of carbonyl groups.