Subject: Postdoctoral Opening in Electronic Structure Theory

From: Charles Martin <[email-masked]>
Date: Mon, 03 Feb 1997 12:16:20 -0800

POSTDOCTORAL OPENNING IN ELECTRONIC STRUCTURE THEORY

A postdoctoral position in electronic structure theory is available for
work on the electronic excited state processes involved in the action of
the photoactive yellow protein (PYP) whose excited state dynamics
displays
a trans-->cis isomerization, similar in spirit to the excited state
dynamics
of bacteriorhodopsin.  
The work will first involve high level ab initio calculations
for the excited state torsional motions in the isolated PYP chromophore, 
as well as PYP
in the field of the surrounding protein as described from molecular
dynamics
simulations. Subsequent work will be devoted to developing a unique high
level excited state QM/MD method for PYP 
which has state-of-the-art ab initio accuracy but
the simplicity of implementation of a few orbital fully ab initio
approach. 
The research is designed to aid in explaining time resolved X-ray
crystallography measurements of the PYP excited state dyanmics.

The research will be performed jointly with Karl Freed, the University
of
Chicago, Paul Bash, Argonne National Laboratory, and Keith Moffat, the 
University of Chicago. The applicant should be well versed in electron
correlation theory, such as MRSDCI, MRPT, CC, CASPT2, etc.,
and should have experience with the modification and use
of third party high level ab initio codes, such as COLUMBUS, HONDO,
GAMES, etc.
No experience with molecular dynamics 
simulations or biophysical computations is necessary, but this
experience may
be gained, if desired, during the postdoctoral period.

Interested applicants should send their CV, publication lists, and
letters of
recommendation to

  Karl Freed
  James Franck Institute
  University of Chicago
  5640 S. Ellis Avenue
  Chicago, IL 60637

or send via e-mail to
  [email-masked]