A question about software for 'designer chemistry'

By Tom Bridgman at Thu, Aug 16 2007 6:39pm |

I thought I'd post this here since there seem to be a larger fraction of biology and chemistry people than the usual forums I visit. This is not really Mac-specific.

I'm working on some science-technology connection papers and am trying to track down software, companies, etc. doing work 'designing molecules'. Basically a company providing a product or service 'solving the Schrodinger equation' for complex chemical structures for the purposes of determining their properties before production. I understand this is done in materials science and pharmacological fields but it may be broader than that.

Can anyone point me to where I could find more information about 1) companies 2) software 3) algorithms used, etc. I'm especially curious if any of these packages have to consider relativistic effects in their atomic calculations.

Thanks,
Tom

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Sun, 2007-08-19 03:03 — drewmccormack

ADF?

I work closely with a company that develops density functional theory (DFT) software. I think it fits your requirements, and is very good at relativistic effects. There is a free trial, and it runs on the Mac, Linux, Windows, HP, SGI, IBM etc.

The software is ADF, and you can read about it at http://www.scm.com

Drew

---------------------------
Drew McCormack
http://www.maccoremac.com
http://www.macanics.net
http://www.macresearch.org

Mon, 2007-08-20 16:11 — ghutchis

Might help to know a bit more...

Well, there are definitely folks who do this on here. Drew works for ADF, but this is also along the lines of much of my academic research.

There are a large number of quantum chemistry products which "solve the Schrodinger equation" (or DFT equations) for complex chemical structures. Although in many cases, other property prediction, particularly for pharma, do not even need approximate quantum mechanical calculations -- other techniques can be used.

If you'd like to know more, please feel free to e-mail me at geoffh at pitt edu

As for relativistic effects, these typically are only important when transition metals, particularly 2nd and 3rd row are involved. So most drug compounds (C, N, O, S, P, H, etc.) don't need to consider relativistic effects. On the other hand, many materials projects do.

BTW, if you're looking for another forum which might help, check out CCL.net, the computational chemistry mailing list. It also has some documents which might help you.

Tue, 2007-08-21 18:04 — Tom Bridgman

Re: ADF?

Excellent!

I see a number of details I'm looking for here:
http://www.scm.com/Whyadf/Overview/featurelist.html

I've also heard about another company called Schrodinger that does similar products:
http://www.schrodinger.com

Thanks,
Tom