About the Project
Metal-Organic Frameworks (MOFs) and Covalent Organic Frameworks (COFs) are well-known porous crystalline materials consisting of metal or carbon “nodes”, linked together in a 2D or 3D network by organic linkers. MOFs and COFs possess high surface areas, tuneable pore size and chemical functionality leading to potential applications in fields such as adsorption, separation, (bio)catalysis and sensing.
We are interested in developing a method, akin to molecular docking in proteins, that can determine the binding of large molecules (e.g. drug molecules such as antibiotics) in the framework pores. The research will involve both applied calculations on systems of interest to experimental collaborators and software development, primarily in python.
Recently our group has developed AuToGraFS, The Automatic Topological Generator for Framework Structures (DOI: 10.1021/jp507643v), and a MOF-specific extension to the Universal Force Field – UFF4MOF (DOI: 10.1021/ct400952t, 10.1021/acs.jctc.6b00664). Both of these are now incorporated into commercial software, and it is envisaged that the methods developed in this project will also be incorporated commercially toward the end of the PhD.
You will join a growing theoretical and computational chemistry group at NTU, within the world-leading REF2014 Unit of Assessment B15 “general Engineering” based at the scenic Clifton campus of the TEF Gold Award-winning Nottingham Trent University. The group has access to a brand-new high performance computing facility and expertise in quantum chemistry, molecular dynamics, molecular design and machine learning. You will be part of the wider postgraduate community within the School of Science and Technology, encouraging multidisciplinary research and collaboration between experts in Chemistry, Engineering and Physics.
Specific qualifications/subject areas required of the applicants for this project:
Entrants must have a first/undergraduate Honours degree, with an Upper Second Class or a First Class grade, in Chemistry or Materials Science with an interest in computational chemistry and software development. Entrants with a Lower Second Class grade at first degree must also have a postgraduate Masters Degree at Merit.
Panel members who will perform shortlisting:
Chair: Prof Barbara Pierscionek, [Email Address Removed]
Panel member 1: Dr. Matthew ADDICOAT, [Email Address Removed]
Panel member 2: Assoc Prof Demosthenes Koutsogeorgis, [Email Address Removed]
Interviews are likely to take place on the following dates: 08/01/2018 to 19/01/2018
This studentship competition is open to applicants who wish to study for a PhD on a full-time basis only. The studentship will pay UK/EU fees (currently set at £4,195 for 2017/18 and are revised annually) and provide a maintenance stipend linked to the RCUK rate (this is revised annually and is currently set at £14,553 for the academic year 2017/18) for up to three years. Applications from non-EU students are welcome, but a successful non-EU candidate would be responsible for paying the difference between non-EU and UK/EU fees. (Fees for 2017/18 are £12,900 for non-EU students and £4,195 for UK/EU students). The studentships will be expected to commence in October 2018.
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