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Date: Thu Oct 6 07:29:22 2016
Subject: 16.10.06 Postdoc in Theoretical Chemistry - Metaloenzymes - in Prague, Czech Rep.
Summary
With support from the Czech Grant Agency (15-10279Y), Dr. Martin Srnec
offers one postdoctoral fellowship for 2016-2017. The project, based on the
use of large-scale multireference ab initio, DFT and other theoretical
methods, aims at calculations of redox properties of biological and
bio-inspired nonheme iron active sites and elucidation of their effects on
reactivities and selectivities with respect to a possible design of new
catalysts.

Topic
Iron as the most abundant redox-active metal in biology catalyzes many
vital processes by performing difficult chemical reactions such as
functionalization of aliphatic C-H bonds. In this proposal, we will focus
on mononuclear and binuclear nonheme iron (NHFe) enzymes and their model
complexes. These species are important not only due to their functions in
nature but also represent challenging systems for both experimental and
theoretical chemistry. From the theoretical point of view, the requirement
for an accurate description of their complex electronic structures often
complicates predictions of their redox potentials and related reactivities.
Nowadays, a theoretical protocol that would be of great interest for the
appealing possibility to reliably predict redox potentials and reactivities
of important but experimentally elusive NHFe species is not yet available.
Besides developing such a protocol, the results are expected to contribute
to understanding of the general factors that control selective mechanisms
in the realm of powerful NHFe enzymes and related bio-inspired complexes.

More specifically, we offer to work on one of the following topics:

i)      Theoretical protocol for calculations of redox potentials of
        bioinorganic complexes. 

ii)	Redox properties and reactivity of non-heme iron active sites.

iii)    S-adenosylmethionine-dependent enzymes and mobility of radicals in
        enzymes


Eligibility
The candidate should be highly motivated, self-driven and passionate about
science and hold a PhD degree (preferably) in theoretical (physical)
chemistry (or chemical physics). An experience with application of
quantum-chemical methods (including multireference ab initio and QM/MM
methods) to bioinorganic and metalloenzymatic complexes, their
spectroscopic and catalytic properties is desirable. Good communication and
collaborative spirit and fluency in spoken and written English is required.


Employment Conditions
The competitive salary is offered and will be based on the candidate`s
qualifications and experience. Contract type: 12 months. Expected start
date is preferably in January 2017 or upon agreement. The position is not
associated with any teaching obligations. 

Application Materials 
Please send application (including CV, references, publications, short
statement of research background/interests) by email to Dr. Martin Srnec -
srnec at jh-inst.cas.cz. To obtain further information about the position
please contact Dr. Martin Srnec.


Representative Publications Related to the Topic.

1/ Srnec, M.; Chalupsk. J.; Kvala, M.; Rulek L. et al. J. Am. Chem. Soc., 2008, 130, 10947-10954.
2/ Srnec, M; Wong, S. D.; England, J.; Que Jr.; L.; Solomon, E. I. Proc. Nat. Acad. Sci.  USA, 2012, 109, 14326-14331.
3/ Wong, S. D., Srnec, M.; Solomon, E. I et al. Nature 2013, 499, 320-323.
4/ Chalupsk, J.; Rokob, T. A.; Rulek, L.; Srnec, M. et al. J. Am. Chem. Soc. 2014, 136, 15977-15991.
5/ Bm, D.; Rulek, L.; Srnec, M. J. Phys. Chem. Lett. 2016, 7, 7-13.


RNDr. Martin Srnec, PhD.

6. 10. 2016
lease send application (including CV, references, publications, short
statement of research background/interests) by email to Dr. Martin Srnec at
srnec at jh-inst.cas.cz. To obtain further information about the position
please contact Dr. Martin Srnec.  

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