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One Post-doc position, starting as soon as possible, is available in the
field of Theoretical Chemistry at the Laboratory of Chemistry, Ecole Normale
Supérieure de Lyon, France. Net salary between 2100-2300/month depending on
experience. Position is for 18 months.
The research project concerns the modeling of the solvent in a QM/MM
molecular dynamic simulation. Indeed, most of the standard approaches resort to
a static definition of the QM/MM partitioning: one molecule is either MM or QM.
However, when dealing with reactions in solution, this can be a problem: some
solvent molecule can become reactants or can act as electron attractors through
hydrogen bonding for example. In order to deal with such cases, we want to
implement the adaptive QM/MM scheme recently proposed by Bulo et al.
(DOI:10.1021/ct900148e) into CPMD.
The scheme will then be applied to the study of organic and biochemical
reactions. One important application will be the mechanistic study of the
imine formation in water under different pH conditions. This textbook reaction
is of the utmost importance not only in organic synthesis, but also in the
context of DNA damage.
Applicants are expected to have a good background in either quantum
chemistry or molecular dynamics. Knowledge of CPMD or CP2K is a requirement.
Fluency in a high-level programming language, such as FORTRAN90 or/and Python
would be a definite plus.
Lyon's listing by UNESCO as a World Heritage
Site gives recognition to the long history heritage of the city. It is
also recognized for its gastronomy and last but not least, Lyon is
a vivid city with thousands of students.
Motivated candidates are invited to send their CV, including a short
motivation for carrying out this project, list of publications, abstract
of research results (1 page) and two recommendation letters by e-mail
(preferred format pdf or plain text) to:
Paul Fleurat-Lessard
Laboratoire de Chimie, UMR CNRS 5182,
École Normale Supérieure de Lyon
46, Allée d'Italie
69364 Lyon Cedex 07
France
Phone: +33 4 72 72 81 54
Fax: +33 4 72 72 88 60
E-mail: Paul.Fleurat-Lessard at ens-lyon.fr
Best regards,
Paul.
--
Fleurat-Lessard Paul, Lecturer e-mail: [email protected]
Laboratoire de Chimie
Ecole Normale Supérieure de Lyon Tel: + 33 (0)4 72 72 81 54
46, Allée d'Italie Fax: + 33 (0)4 72 72 88 60
69364 Lyon Cedex 07
