Epix pharmaceutical is looking for Computational Chemists for our Computational Development department.

Our Israeli site is located in Ramat-Gan.

Following are the required skills:

• An excellent, highly motivated individual with an academic degree in
• chemistry, physics, computational/structural biology, bioinformatics or
• chemoinformatics.
• Experience in molecular simulations is beneficial
• Experience in bioinformatics and structural biology is beneficial
• Computer skills (C++, Perl or Python)
• Knowledge of the Unix, Linux and/or Windows operating system.
• Teamwork capabilities, multi-tasking and ability to work under strict timelines are mandatory.
• Academic or industrial experience is required.

Please send your resume to the following:

Email: ybar@epixpharma.com
Fax: 03-6128528

Or

3 Hayetzira Street,
S.A.P. Building
Ramat-Gan, 52521

Present Research Activities at the computational chemistry portal

Many research activites in the frontier areas of chemistry is
currently going on with the computational chemistry portal. It includes
enzyme catalysis, studies on biologically active molecules, modeling of
organic reactions, modeling nano-mechanical devices, studies of non-bonded
interactions etc.

The important work in the area of ‘enzyme catalysis’ are DNA methylation
by Hal methyltransferase, oxygenase mechanism of Rubisco etc, which are
having top priority in the present time. Theoretical modeling of nano-clusters,
fuel cells, prediction of non-linear optical properties of organometallic molecules,
studies on pyrones, design of molecular flippers, studies on the properties of
different antibiotic molecules, theoretical modeling in molecular electronics,
modeling of ene reactions are the other important research work going on
with the computational chemistry portal. All these areas are hottest fields in
the chemistry research.

Sub: Help needed about the usage of dmol3
I am a third year B Tech Chemical Engg. student of NITK Surathkal, working
under Prof.A.V Adhikari, Chemistry Dept. NITK Surathkal. I have done my
summer research in IIT Kanpur under the guidence of Prof. N .Sathyamurthy on
electronic structure. I have used Gaussian 03 for that project. Presently I
am working on molecular modelling using dmol3, a product of accelrys. I am
working on organic(aromatic) polymers. I want to know what functionals and
basis sets i need to use. dmol3 has only DFT calculations and it gives me the
following options:

1) LDA a)PWC

b)VWN

2) GGA a)PW91 d)PBE g)HCTH

b)BP e)BOP h)BLYP

c)VWN-BP f)RPBE

For the basis set i have the options of

1)minimal 2)DN 3)DND 4)DNP

I want to know more about these functionals and basis sets and how do we
select it for a particular compound. I am very keen on taking this subject
for my higher studies. Please help me regarding the same. Waiting for your
reply.

Thanking You,

Yours Sincerely

Pallavika Ramaswamy Jois

5th sem Chemical Engg.

NITK Surathkal

Karnataka

School of Chemistry,
Bharathidasan University
Tiruchirappalli 620024, INDIA

Theoretical Chemistry Symposium 2006 (TCS 2006) will be held during December 11-13, 2006 at the beautiful campus of Bharathidasan University, Tiruchirappalli, Tamil Nadu, India as part of the Silver Jubilee Celebrations of Bharathidasan University. The symposium will cover the recent developments in theoretical chemistry and related areas of research through invited lectures and poster presentations

Registration fee

Students and Post Docs Rs. 750/-

Faculty and Scientists Rs.1,000/-

Participants from Industries Rs.5,000/-

Foreign Delegates US $ 200

The registration fee covers breakfasts, lunches, dinners, coffee/tea, local transport, conference material and cost of the conference proceedings

Prof. Debashis Mukherjee, IACS, Kolkata will be felicitated in the meeting on the occasion of his sixtieth birthday

Contact

General enquiries: convener@tcs2006.in

Web related enquiries: webmaster@tcs2006.in

Dates to Remember

Registration Sep 30, 2006

Submission of Abstract Sep 30, 2006

Receipt of DD Sep 30, 2006

Intimation of acceptance Oct 15, 2006

For more datails, visit Homepage : http://www.tcs2006.in