QM/MM and QM Studies and Modeling of Heme and Nonheme Enzymatic Reactivity and Structure, and Brain Chemistry

Research Site:
The Institute of Chemistry and the Lise Meitner Minerva Center for 
Computational Quantum Chemistry, The Hebrew University of Jerusalem,
 Jerusalem, Israel

See for example the following papers:
(1) Shaik, S. Cohen, Y. Wang, H. Chen, D. Kumar, and W. Thiel
P450 Enzymes: Their Structure, Reactivity and Selectivity, Modeled by 
QM/MM Calculations
Chem. Rev. 110, 949-1017 (2010).
(2) S. Shaik, W.Z. Lai, H. Chen, Y. Wang
The Valence Bond Way: Reactivity Patterns of Cytochrome P450 Enzymes and
 Synthetic Analogs
Acc. Chem. Res. 43, 1154-1165 (2010).
(3) S. Shaik
Iron Opens to High Reactivity
Nature Chem. 2, 347-348 (2010).
(4) S. Shaik, H. Chen, D. Janardanan
Exchange-Enhanced Reactivity: A General Concept in Bond Activation by 
Metal-Oxo Enzymes and Synthetic Reagents
Nature Chem. 3, 19-27 (2011).
(5) H. Chen, W.Z. Lai, S.  Shaik
A Review on: Multireference and Multiconfiguration Ab Initio methods in
 Heme Related Systems: What Have We Learned So Far?.
J. Phys. Chem. B. 115, 1727-1742 (2011)


Objectives:
The candidate will participate in a project involving molecular dynamics
simulations, QM/MM and QM calculations of the highly active species of 
these enzymes. The applied techniques are described in the above papers
(see e.g., Ref. 1, above). In addition the candidate will participate in
 modeling and understanding the reactivity patterns (see Ref. 2 and 4
 above) Therefore, the candidate should have capabilities necessary to 
the computational methods and solid knowledge of quantum chemistry in
 order to do the modeling.


Candidate's profile:
The fellowship is designated for holders of Ph.D. in Chemistry 
(Theoretical Chemistry), Physics or a similar discipline, with curriculum
 adequate for the work described above. 

The candidate will be chosen based on the following criteria:
 The theoretical expertise gained during the Ph.D. or a previous postdoc 
research.  Important qualifications are: Expertise in applications of 
quantum chemical methods (DFT and Multireference or highly correlated ones)
, molecular dynamics methods, programming skills are good to have but not
 absolutely necessary.

 Indicators of scientific production, such as publications, conference
 presentations, books etc.
 Command of the English language

Duration:
Extendible up to 4 years upon mutual consent.

Fellowship:
The fellowship is paid according to the indices of the Hebrew University 
(5,600 IS/month + 150 USDA/month of housing support) and is tax free.

Required documents:
 Motivation letter, and a one-two page(s) research proposal.
 Curriculum vitae and list of publications
 3 letters of recommendation


Evaluation:
a committee including the research Director, Prof. Sason Shaik, will 
evaluate the applications.


Deadline:
The applications should be submitted until October 7th, 2011. However, 
the deadline is extendable.

  Address for application submission:

Professor Sason Shaik, Director
The Lise Meitner-Minerva  Center for Computational Quantum Chemistry, 
Institute of Chemistry 
The Hebrew University of Jerusalem, Givat Ram Campus, 
Jerusalem 91904, ISRAEL
________________________________________________________
E-mail: sason.shaik@gmail.com
FAX: +972-2-6584680
Phone: +972-2-6585909
http://yfaat.ch.huji.ac.il/sason.html