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Postdoctoral Positions in Simulation of Nano and Biomaterials

Job Description

Three postdoctoral positions are available in the laboratory for simulation of nanostructured and biological materials of Prof. Hendrik Heinz at the University of Colorado-Boulder, Department of Chemical and Biological Engineering.

Candidates are expected to work in the area of molecular simulations and cutting edge force field developments for nanostructures at the 1 to 100 nm scale. All projects involve experimental and theoretical partners. Specific projects aim at understanding and predictions of:

(1) the structure and reactivity of metal and alloy nanostructures for catalysis, such as Pt-M and Pd-M alloys in aqueous solution with biological and organic ligands, with applications to ORR, CO2 reduction, and Stille coupling reactions in comparison to experiment
(2) corrosion of Ni-Cr-Al alloys and Mo-Si-B alloys, including high temperature oxidation and corrosion in aqueous solution, with an emphasis on alloy structure, morphology-reactivity relationships, comparison to experiment and integration into multiscale simulation approaches
(3) interactions of proteins (e.g. collagen, osteocalcin, chondroitin sulfate) with apatites and other biominerals in bone and teeth as a function of sequence, pH, morphology, and its relation to mineralization mechanisms; screening of osteoporosis drugs
(4) interactions of various nanoparticles (metals and oxides) with human growth hormone, mGH, HPV capsomeres, and receptor molecules on cell surfaces to understand nanotoxicology
(5) recognition of proteins and other macromolecules on layered materials (Mo/W sulfide/selenide, layered titanates) to understand assembly, changes in electrical conductivity, and sensor functionality.

The postdoctoral candidates are also expected to contribute to the development of the INTERFACE force field started by the Heinz team, surface model databases, and a graphical user interface to build simulation input for organic-inorganic structures in an easily accessible form. Implementation in widely used program packages is anticipated (VMD, LAMMPS, GROMACS) for easy access by the broader community including experimentalists with interest in molecular simulations.

QUALIFICATIONS
We are a highly collaborative research team and looking for candidates with deep scientific foundations, great interpersonal and communication skills, and a drive for excellence. 

A project-related background in chemistry, materials science, bioscience, engineering, physics, molecular dynamics simulations, quantum mechanics, coarse-grain simulation methods, or programming is suitable. Also experimental candidates without specific computer simulation skills are encouraged. All candidates must have a proven record of accomplishments and significant first author publications during the PhD thesis. 

While understanding of project-related chemical, biological, and physical concepts and the types of processes is most important, familiarity with Materials Studio, Discovery Studio, LAMMPS, NAMD, VMD, VASP, NWChem, scripting languages, programming experience (C++), force fields, or code development is helpful.

Candidates are expected to participate in two related projects and work closely with external partners, in-house colleagues, and PhD students as part of larger teams. Participation in proposals will also be encouraged. Projects are supported by ONR, AFOSR, NSF, ACS-PRF in excess of $10m collaborative funding.

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