1. Joint Postdoctoral position in Sergei Noskov and Dennis Salahub groups
Centre for Molecular Simulation, University of Calgary, Canada
http://science.ucalgary.ca/molsim
Development of free energy simulations with QM/MM
approaches (CHARMM/deMon interface)
Applications are invited for a postdoctoral position to work on a
collaborative project aimed at developing enhanced QM/MM free energy
simulation techniques and their application to studies of metal binding to proteins.
The project will involve methodology development, implementation in the
CHARMM/deMon2k software interface and applications to systems that stretch
the capabilities of current methodology (ion channels, membrane transporters
and metalloenzymes). The work may, in the first instance, be aimed at adapting
the deMon-CHARMM QM/MM method to include atomic polarizabilities, charge
transfer and dispersion effects.
The successful candidate will have the opportunity to interact on a day-today basis with members of the Centre for Molecular Simulation (groups of Peter
Kusalik, Sergei Noskov, Arvi Rauk, Dennis Salahub, Peter Tieleman and Tom
Ziegler) and with experimentalists in the Faculties of Medicine and Science as
well as have regular interactions with teams in Mexico City and Paris, who are
working on free energy gradients, on efficient transition state finders, on the
DFTB method and its use with full DFT in a QM/QM’ method, on implementations
of polarizable MM (SIBFA and GEM) and on parallelization of the codes. Ample
opportunities will exist for this team to formulate plans for original approaches to
the problem.
The ideal candidate will have experience in both development and
applications to complex systems of quantum chemical methodology. Experience
with Molecular Dynamics or QM/MM methods would be an asset, as would
familiarity with DFT, polarizable force-fields or dispersion methodologies. Please
note that this position would involve serious knowledge of statistical mechanics
or quantum mechanics and focuses heavily on method development, rather than
the application of “canned” solutions existing in either CHARMM or deMon. The
initial appointment would be for one-year, renewable by mutual accord for up to
two additional years.
Interested candidates should email their c.v. and have two or three letters of
reference sent to:
Prof. Sergei Noskov
snoskov@ucalgary.ca
Prof. Dennis Salahub: dennis.salahub@ucalgary.ca