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A post-doctoral position funded by the French A.N.R. (Agence Nationale
de la Recherche) is immediately available to participate in our project :
LIBRARY OF NON-SPHERICAL ATOMS DERIVED
FROM ULTRA HIGH RESOLUTION CRYSTALLOGRAPHY.
APPLICATION to PROTEINS, NUCLEIC ACIDS & ZEOLITHES.
The LCM3B laboratory has developed the software MoPro (MOlecular
PROperties) dedicated to crystallographic refinement at ultra high
resolution and computation of intermolecular interaction energies.
The application field is general:organic molecules, coordination
compounds, zeolites and inorganic materials, nucleic acids,
proteins-ligand complexes.
A library of non-spherical atoms, based on multipolar formalism,
describing the charge and electron density of chemical groups is
developed concomitantly. These aspherical atomic scattering factors are
calculated to be used in the crystallographic refinement (see Proc.
Natl. Acad. Sci. USA (2003) 100, 8742 ; J. Appl. Cryst. (2004) 38, 38).
The library is complete for proteins and will be extended to nucleic
acids (DNA, RNA) and to common chemical groups.
The successful candidate will be involved in the extension of our
libraries in the following ways:
- Complete crystallographic analysis (crystallisation, data collection,
structure and charge density refinement) of various small molecules
crystals.
- Library building and creation of automated tools to allow the
interaction between the MoPro software suite and the library components.
- Validation and tests of the library parameters by new molecular
modelling force fields development.
The position is available for 1 year and can be extended up to 3 years.
The ideal candidate should have a strong background in molecular
modelling, in crystallography and in computer science (computational
crystallography, Fortran95 & JAVA programming languages).
For more information, please visit our websites: www.emqc.uhp-nancy.fr &
www.lcm3b.uhp-nancy.fr and see our latest Publications.
Laboratoire de Cristallographie & Modelisation des Materiaux Mineraux &
Biologiques (LCM3B) CNRS – Université H. Poincare. Nancy. France.
Contact: [EMAIL PROTECTED]
