Friday 8 December 2006


For my first post I want to show a few pictures created with ArgusLab. The molecule I am dealing with is adrenaline or epinephrine, a hormone and neurotransmitter. Adrenaline is derived from the amino acid tyrosine through hydroxylation, decarboxylation, and methylation. Adrenaline without the methyl group is called Noradrenaline (notice: "Nor-" means "without methyl" in biochemistry). Another name for adrenaline and noradrenaline is "catecholamines".

Adrenaline is synthesised at the kidneys in the adrenal cortex. It is the bodies short term stress response. It works as a hormone causing typical fight-and-flight reactions like increasing the heart rate and dilating arterioles in leg muscles. It also works as a neurotransmitter in the sympathetic nervous system.

The images of adrenaline I want to show are of the electrostatic potential mapped on the electron density. The shape is determined by the electron density which corresponds to the probability of finding an electron at a specific place. The surface connects all points with a given density.

The color is determined by the electrostatic potential. Negative areas localised at the oxygen and nitrogen atoms are shown in read. Positive hydrogens are white.

Another image of the ESP mapped on the density. This time the drawn density was set to a larger value. So the shape is closer to the molecule.

You can produce different kinds of surfaces. This time only dots are drawn.


Wavefunction said...

ArgusLab looks cool. We also have SYBYL, which produces great lipophilic/lipophobic surfaces.

Mike said...

I like the chicken-wire model. Nice blog so far, though I cannot really cope with physical chemistry, I always found it dead-boring.

Ahja, hast du ein paar Leute von der Rosensteingasse in deinem Jahrgang?

Felix said...

I did not use to like physical chemistry but eventually I started liking it. I just think it's cool how things are related in thermodynamics.


Stephan Kohout und Christoph Trimmel sind mit mir im Jahrgang und waren glaub ich in der Rosensteingasse.

Mike said...

Kenn ich nicht, allerdings kenn ich von der TU nur einen gewissen Frumann und Aigner, der Rest wuselt auf der normalen Uni rum.