[QSAR] CSE-Online -- Computational Chemistry Environment

[List for Members of QSAR and Modeling Society]

Teaching and learning computational chemistry have never been simpler!

 

CSE-Online provides a user-friendly and intuitive cyber-environment that
enables efficient and secure access to remote tools, data, and computing
resources. With CSE-Online, you can teach or learn computational chemistry
without worrying about:

 

1. The need for a computing lab. Students can use their laptops in

   a standard classroom--or anywhere else that has an Internet connection.

 

2. The need to purchase, install and maintain modeling tools. With

   CSE-Online, the modeling tools are available from the TeraGrid.

 

3. The need for local high-performance computers. The TeraGrid awarded

   CSE-Online 200,000 CPU hours on supercomputers at the National Center

   for Supercomputing Applications. Any CSE-Online registered users can

   use these resources for learning or teaching between April 2007 and

   March 2008. No user account on the TeraGrid is required.

 

My undergraduate physical chemistry students describe using CSE-Online as
"having fun playing while learning."

 

See CSE-Online in action

 

Suenaga, Isobe, Nakamura and co-workers recently showed that trapping
organic molecules in a carbon single-wall nanotube can significantly slow
down their motion, making it possible to observe the molecules with
transmission electron microscopy. Their results were reported in Science
(Feb. 22, 2007 Issue: DOI: 10.1126/science.113869),
http://www.ccl.net/images/stuffed-nanotube.jpg

 

With the MolDesign tool in CSE-Online, a student from any location connected
to the Internet can model and obtain insight into the system in less than
five minutes: two minutes for building the model and submitting the job, one
minute waiting in the computing queue, one minute for the calculation, and
one minute for gaining insight into the reasons the motion of the organic
molecule is slowed in the nanotube.

 

Watch the five-minute movie that captured the real-time modeling process:

http://www.cse-online.net/movies/10-MolDesign/flash2.2/Moving-in-SWNT-Test_1
024x768.html

 

Read GridToday's article about CSE-Online:
http://www.gridtoday.com/grid/1338891.html

 

Can you perform such a modeling yourself? Yes, and you can do much more.

To get started:

 

1.Go to http://CSE-Online.net <http://cse-online.net/>  to register for a
free user account.

 

2.Run the Installer (information is available on the CSE-Online homepage).

 

3. Run the connection test (from the CSE-Online homepage)

 

4.Open the MolDesign tool. Under the Help menu, choose the 'Tour Manager'

  and go through the short self-guided lessons.

 

There are a number of practical exercises available in the QChem Exercises
link at the CSE-Online web site that you can use for your classes or for
practice.

 

 

 

-----------------------------------------------------------------------

Thanh N. Truong, Professor

 

Henry Eyring Center for Theoretical Chemistry

Department of Chemistry

University of Utah

315 South 1400 East, rm 2020

Salt Lake City, UT 84112

 

Phone: (801) 581-4301

Fax:     (801) 581-4353

Web:    http://truong.hec.utah.edu

Email:   Truong at chemistry.utah.edu

 

 

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