Article ID Journal Published Year Pages File Type
5417630 Journal of Molecular Structure: THEOCHEM 2008 4 Pages PDF
Abstract
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.
Related Topics
Physical Sciences and Engineering Chemistry Physical and Theoretical Chemistry
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