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Research Participants

The University of Nottingham

Nottingham, England, United Kingdom

The University of Nottingham, described by The Sunday Times University Guide 2014 as 'one of the first to embrace a truly international approach to higher education', has award-winning campuses in the United Kingdom, China and Malaysia and hosts a truly global academic community in all three countries, with talented staff and students from 150 nations. It is a major research institution, and is ranked in the top 1% of universities worldwide by the latest (2015) QS World University Rankings.

The Faculty of Engineering, in particular, seeks to benefit society, industry and academia by producing world-leading research in challenging areas and sharing this knowledge to solve global issues. We focus our research efforts on multidisciplinary priority areas to tackle global challenges, including:

  • Advancing healthcare, transport and manufacturing technologies
  • Safeguarding water, energy, food and cyberspace
  • Developing sustainable and resilient cities

Anna K Croft

Associate Professor

Dr. Anna Croft leads the Biomechanism Engineering team at the University of Nottingham, with a focus on using both experimental and computational methods to better understand nature and develop new, greener processes based on this knowledge. She is originally from Australia, where she gained her PhD at the Australian National University working on biological radicals, and then moved to the UK to work on B12-dependent enzymes. She established her own research group in 1999 at the School of Chemistry at the University of Wales, Bangor, and moved in 2013 to the Chemical Engineering department at the University of Nottingham. Her research experience includes electronic structure computational chemistry, molecular dynamics, experimental model system development and analytical development, most of which have involved analysis of complex data. Aside from this project she also has on-going research interests in both free radical chemistry and ionic liquids.

Christof Jäger

Assistant Professor

Dr. Christof Jäger is a member of the Sustainable Process Technology (SPT) Research group at the Faculty of Engineering at the University of Nottingham. Christof received his PhD in Computational Chemistry from the University of Erlangen-Nuernberg, Germany in 2010 and joined the University of Nottingham in 2014, first as a Postdoc, then as a Marie Curie research fellow.

Christof's research activities all share the motivation to bring the power of computational chemistry to new chemical and biological problems, to fundamentally understand properties and functions of organic (macro)molecules, to reveal hidden chemical questions, and to promote solutions for chemical challenges. His experience includes Molecular Dynamics, semi-empirical Molecular Orbital Theory, DFT and ab initio methods and force field development. Past projects involved the research areas of bio-organic, colloid, and radical chemistry, ion effects, molecular self-assembly, and molecular electronics in organic electronic devices. In Nottingham, his research focus is on the development and application of efficient computational approaches for their use in enzyme-driven biotechnology in order to discover sustainable routes for manufacturing fine chemical and novel drugs and antibiotics, and he is contributing to the current project with his deep expertise of computational methodology.

Marko Hanževački

Research Associate

Marko Hanževački joined the University of Nottingham Sustainable Process Technologies group as a research associate, where he is currently actively participating in Green Chemicals Beacon and closely collaborating with Christof M. Jäger and Anna K. Croft. He obtained his PhD at Friedrich Alexander University Erlangen-Nürnberg, where he studied the mechanism of Pyruvate Formate-Lyase using multiscale modeling.

He has expertise in applications and development of computational methods (e.g. molecular dynamics simulations, quantum mechanical calculations and free energy methods) for studying biologically relevant systems and host-guest interactions.

David Burgess

IT Partner

David Burgess is an IT professional at the University of Nottingham's Information Services and has been involved in providing IT Infrastructure and support for research projects in Science and Engineering since 1998 after a previous career as a Hydrographic Surveyor. He received an MSc in Remote Sensing from the University of Aberdeen in 1989.

Previous Research Team Members

Wilma Groenewald

Research Associate

Dr. Wilma Groenewald has been involved in the drug delivery and diagnosis of tuberculosis since starting her postgraduate studies in Pretoria, South Africa. Wilma started modelling mycobacterial lipids during her Master's degree, and delved deeper during her PhD studies, which she completed in 2014 at Bangor University in Wales. Her thesis centred on the use of different models for the study of the conformations of mycolic acids. She is especially interested in the structure-function relationships of the lipids, as small functional group changes are known to result in significantly different biological attributes. During her PhD Wilma realised that a systematic study of the specific stereochemistries of the functional groups in the lipids, as well as the distance between them is needed to uncover their role in directing the conformations that the molecules fold into. Grasping the vast number of combinations that are possible in systematically studying these relationships, Wilma spearheaded the current project.

Wilma is eager to improve existing models of mycobacterial lipids by moving from single molecules to hundreds or thousands of molecules together, to more closely represent real life-scenarios. This goal is being realised through coarse-graining. Wilma has completed the development of the first coarse-grained mycolic acid model during her PhD and has continued this endeavor on further mycolic acid types during her on-going research at Bangor University. 

Athina Meletiou

Research Associate

Athina received her Bachelor's of Science degree in Chemistry, with specialisation in Biochemistry, from the Aristotle University of Thessaloniki, Greece in 2011. She then shifted her academic focus towards computational work and completed her Master's degree in Computational Chemistry at the Aristotle University of Thessaloniki in 2013. Athina took up a PhD studentship from the Department of Chemical and Environmental Engineering at the University of Nottingham, UK, in 2013. Her current research focuses on molecular dynamics simulations of mycolic acids from Mycobacterium tuberculosis.