A postdoctoral position in theoretical/computational chemistry is
available in the Chemistry Department at the University of Colorado at
Denver and Health Sciences Center starting September, 2005. (The actual
starting date is negotiable.)

Our research involves development and application of highly accurate and
highly efficient computational methods for enzyme simulation and drug
design. This interdisciplinary research program features (1) a combination
of quantum mechanics and classical mechanics and (2) a combination of
accurate potentials with reliable dynamical algorithms. The emphasis is to
understand the interplay between the reaction center and the surroundings
in a complex environment.

(1) Algorithms for enzyme reaction dynamics: The central problem that we
    will address is how to incorporate the quantum effects (tunneling
    along the reaction coordinate motion and vibrational zero-point
    energy) in enzyme kinetic modeling; such effects are often critical in
    the physiologically important temperature range. This study will
    involve method development based on combined quantum mechanics and
    molecular mechanics (QM/MM) descriptions for enzyme systems.

(2) Property and function of metalloproteins: We will investigate the
    catalysis by iron-containing enzymes P450, which play a critical role
    in many important bio-regulatory processes. We will characterize
    enzyme-substrate interactions in the active site in the presence of
    the protein environment. We are particularly interested in exploring
    the role of the protein environment in determination of the reactivity
    of the P450 enzyme family.

(3) New Force field for zinc metalloproteins: Modeling of these enzymes is
    limited by the lack of reliable zinc parameters, a problem that is
    further complicated by the fact that zinc often undergoes unusual
    coordination changes at transition states in these enzymes. We will
    develop new and accurate computational parameters for biologically
    significant zinc-binding proteins, and to implement these parameters
    as part of a novel force field for use in metalloprotein simulations
    and computer-aided anticancer drug designs.


Interested candidates are encouraged to apply. Skill in programming is
highly desirable. Experience in electronic structure calculations and/or
molecular mechanics will be helpful. For more details, please visit
http://comp.chem.umn.edu/~lin/ or send email to [log in to unmask]
Please send a cover letter, CV, publication list, and three letters of
recommendation to

(Before August 1, 2005)
Dr. Hai Lin
Chemistry Department, University of Minnesota
207 Pleasant St. SE, Minneapolis, MN 55455
[log in to unmask]

(After August 1, 2005)
Prof. Hai Lin
Chemistry Department, Campus Box 194,
University of Colorado at Denver and Health Science Center,
P.O. Box 173364, Denver, CO 80217-3364


------------------------------------
Dr. Hai Lin,
Department of Chemistry,
University of Minnesota,
207 Pleasant St. SE.
Minneapolis, MN 55455
Tel: +1-612-625-5311 (o)
E_mail: [log in to unmask]
Http://comp.chem.umn.edu/~lin/
-----------------------------------

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