Undergraduate Computational Chemistry Conference

crashlight writes: "The MERCURY Consortium (Molecular Education and Research Consortium in Undergraduate computational chemistRY) has organized the first national conference in undergraduate computational chemistry at Hamilton College. Speakers are giving talks on subjects such as molecular recognition, drug design, and optomizing Gaussian. There was also a session on using Beowulfs for research. Computational chemistry is a hot area right now since researchers are able to tackle previously unsolvable problems due to increases in high-performance computing power. The MERCURY group uses a 32 processor SGI and a large Beowulf cluster for research."

Other conferences

[smoondog]

It is great to see a conference trying to get undergrads into comp chem. There are many other conferences that people should be aware of if interested in presenting their work:

ACS conferences (awards for student research)
The American Chemical Society, computers in chemistry division is extremely active.

The biophysical society conferences

Even informatics conferences such as PSB, Recomb or ISMB have comp chem in them occasionally. All of these have student travel support.

The problem with undergraduate conferences is that research can sometimes get buried. I hope the organizers work hard to prevent this.

-Sean

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[Kiaser Zohsay]

Oh, never mind.

Re:computational chemistry?

[Peter T Ermit]

Say, for instance, you have the sequence of amino acids that make up a protein, but you don't know its three-dimensional shape. You need some serious CPU time to simulate it folding up, or to see how the active site of an enzyme interacts with its target, or numerous other tasks. It's still chemistry even if it doesn't stink up the lab.

Real chemistry about Testubes?

[purduephotog]

Yeah, right. Want to make a few million compounds just to figure out what their absorbance spectra is? How about trying to figure out where to add an atom or two to change the colour of the compound?
Computational chemistry is a very important and powerful field. Simulation and modeling of quantumn calculations save millions of dollars
Haven't you heard of 'folding@home'?

Re:Real chemistry about Testubes?

[DrFrob]

So, there are many subjects that are arguably chemistry (the lines between biology, chemistry, and physics are very broad). However, the color of a compound and what aspects of a molecule's electronic structure make it be a certain color, is chemistry in its prime.

Also, a compound's absorbance spectrum and its color are both a result of the same thing and thus should not be referred to as physics and biology.

Re:computational chemistry?

[lovebyte]

A few examples of comp chem are:

quantum chemistry computations

QSAR (look in Google)

compound selection. For instance you want to find all compounds similar to one chemical, your database contains 1 million of them, how do you do that?

combinatorial chemistry

Drug design: how do you measure absorption of drugs? Or why are these compounds drugs?

And many other things. Hope this helps. If you want to know more, check the ACS conferences sections on comp chem.

Re:computational chemistry?

[Daniel Dvorkin]

"Real chemistry" hasn't just been about "test tubes and stirring rods and funny smells" for a generation. Chemists (especially, but not exclusively, organic chemists) have been relying on automated analysis for years to do serious work. We can analyze complex compunds now in hours which once would have taken months or years, or have been simply impossible to analyze. Computational modeling of the formation and interaction of complex compounds is the next logical step.

Ah, hell with it. You're clearly a chemical Luddite.

Re:computational chemistry?

[the eric conspiracy]

Leave simulation and computers in physics where they belong.

Nonsense. Physics is done with nothing more sophisticated than a slide rule for calculations. If the problem can't be done with a slide rule, just make a few simplifying assumptions and try again. Even the great Enrico Fermi used nothing more than a slide rule [berkeley.edu].

Chemists, on the other hand have a much more difficult world. They can't simplify everything down to a trivial case because the atoms they deal with have their properties determined by their complex electonic structures, and the molecules are made up of assemblies of thousand and more atoms. To understand the behaviour of these structures you must have powerful computers [utk.edu].

SGI=the sexy

[linzeal]

Does anyone know of a linux cluster manufacturer with designes approaching the SGI level of sexy (on the outside)? How the hell are you supposed to pick up art chicks with beige boxes ?