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Joint Postdoctoral position in Sergei Noskov and Dennis Salahub groups
Centre for Molecular Simulation, University of Calg...
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postdoctoral position in sergei noskov and dennis salahub¹s groups 2014

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postdoctoral position in sergei noskov and dennis salahub¹s groups 2014

  1. 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

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