Subject: Summary: Cool Demos for kids!!!

From: "Ray Crawford" <[email-masked]>
Date: Thu, 26 Mar 1998 23:02:00 +0000

First off, I would like to thank all of you that replied!!  I got 
some really great ideas...  They are as follows:

////
We have some neat molecular dynamics simulations you can show
directly from your web browser at our group's web page:

http://www.chem.ucalgary.ca/groups/ziegler

>From there go to the CHIME animations or Quicktime animations.
The CHIME animations allow you to move and rotate the molecules during
the animation (ie. interactive) directly from your web browser with
the CHIME plug-in.

Tom Woo:  [email-masked] 
/////

My first thought would be to use an example on designing peptide
mimetics. Specifically, HIV protease inhibitors have been extensively
studied by computational methods.  This would be a good example to
show models of a peptide, small molecules, and how computational
models can be used to optimize drug design.  A summary of some of this
work (and other peptide mimetics) is in "Reviews in Computational
Chemistry" Volume 9, pp 1-80, Lipkowitz and Boyd, Eds.  Might give you
some ideas for things to look into.

Thanks,
Ken Lind
[email-masked] 
/////

We did some demos for kids aged 8-13 which involved taking different
odours and comparing them to the structures of the molecules
associated with those smells. We then let a kid build one or two with
modelling kits and finally showed how computers could be used to model
the more complex ones. It seemed to go down pretty well as we chose
common scents like garlic and grapefruit etc and handed them all
samples around to smell.

btw... I also have some simple animations showing molecular 
mechanics, conformational analysis and molecular dynamics without any 
nasty chemistry/maths. If you are interested in these I could mail 
them to you

Steve Todd
 [email-masked]
/////

We have started to use HyperChem Lite for some "lab demos" for
Pharmacy studens.  The two activities that I like the best are

1.  Determination of the perfered convormation of hexesterol (all
three isomers).

2.  constructing d-ala-d-ala and comparing the conformation to
penicillin.  

Neither of these oare very hard but the penn one makes them drad a
compound with the correct sterochemistry and to view it in a way that
most have not done.

The hexestero lis good as the meos iosmer is active as an estrogen but
the other isomers are nearly inactive.  The act is due to the 11-12
anstrom distance between the phenols in mesohexesterol, a conformation
not likely in the other compounds.

jlb
//////

I would calculate a reaction an show the reaction with
a movie, which you can make with the MOLDEN program package.
You can do the calculations with the G94 (semiempirical)
and then read in the output into MOLDEN.

Another nice thing is to show the vibrational motions
of molecules. Again the same way, use G94 to calculate
the harmonic frequencies (you have to make this calculation
alone not together with the geometry optimization because
MOLDEN has a bug!), read in the output and then show
simply the vibrational motions.

In my opinion this looks quite nice.

bernd engels
[email-masked]
/////

There are some neat molecules to view; HIV protease
has an interesting alpha-carbon trace, and i happen
to thing cyclodextrins look cool also.  

Other neat protein motifs include "beta barrels"
and alpha helices.  Then there's DNA of course.

With quanta/charmm, you could run MD on a small molecule
and view the conformations on-screen.

Michael K. Gilson
 [email-masked]
//////

I've found most college students (including chemistry majors) are
impressed with high resolution graphics no matter what they show. Some
of the things I've done in the past are: 3-D model of sucrose; models
of structures with similar physical properties (tastes are good)
complete with "samples" for munching, and a lot of good graphics on
the web. You're welcome to look at links I used for my comp chem class
this quarter (Chem 500 link from my home page) particularly weeks 6
and 10. There's also a like to some wonderful graphics from (Cornell?)
super computing center. Hope this helps

Kimberley Cousins
[email-masked]
//////

Thanks again,

	Ray Crawford
	Research Associate
	The Procter & Gamble Company
	[email-masked]
Ray Crawford
Iguana's Dynamic Links List
http://w3.one.net/~iguana/Dynamic_Links_List/links.html
[email-masked]