Phd position First-principle calculations of photo-biological processes

The research of the Biomolecular Electronic Structure group is of theoretical and computational nature and at the forefront of developments in electronic structure theory. The group was recently founded by Prof. Claudia Filippi and is part of the MESA+ Institute for Nanotechnology and the Faculty of Science and Technology at the University f Twente. For further information please visit http://bes.tnw.utwente.nl/.

The challenge
The Biomolecular Electronic Structure (BES) group of Prof. Claudia Filippi at the University of Twente has currently one PhD opening in the area of simulations of light-induced phenomena in biological systems. This research will involve methodological developments of novel and more effective computational approaches for the description of electronic properties of complex materials as well as their application to the study of excited-state properties of bio-molecular systems. The PhD research will therefore consist of a balanced mix of purely theoretical work, intense coding, and exciting applications at the forefront in the field of electronic structure calculations of photo-excited bio-molecules.

We are looking for an outstanding theoretician who has a taste for computational work and is interested in various aspects of these research lines:
Developments of quantum mechanical approaches (excited-state energies and forces). We are active in the development of approaches for the accurate theoretical description of electronic structure properties of (bio)systems. Currently, we are particularly interested in how to achieve an accurate description of electronic excited states within the framework of quantum Monte Carlo methods. These techniques offer an accurate, stochastic solution of the Schrödinger equation, display an affordable scaling with system size, and are particularly suitable for use on massively parallel machines. Important problems we intend to tackle in the near future include the efficient and reliable computation of inter-atomic forces within quantum Monte Carlo, which will allow us unprecedented dynamical studies of complex photo-excited systems. All developments will be implemented in our in-house code CHAMP(Cornell Holland Ab-initio Molecular Package).

Embedding techniques (quantum in classical approaches). Since phenomena as the photoactivation of retinal in our eye do not happen in vacuum, it is important to account for the complexity of the system and include polarization effects of the protein environment surrounding the smaller active site that responds to light. This naturally leads to embedding schemes in which only the active component is treated at a high quantum mechanical level while the rest of the system is handled with less?expensive approaches. How to achieve such a mixed description through a hierarchical set of approaches (from quantum Monte Carlo to density functional theory, all the way to classical schemes) is currently matter of study within the group and will remain an active area of investigation in the coming years.

Photo-switchable proteins and the nature of their on- and off-states. One of the most exciting current research topics on fluorescent proteins is the physics of photo-switchable fluorescent proteins employed in bio-imaging techniques with sub-diffraction resolution.These proteins can be reversibly photo-switched between a fluorescent and a dark state but the microscopic nature of this process is still not understood. We intend to elucidate the underlying mechanisms and protein effects on the photo-chromicity of the chromophore.Since there are only few preliminary theoretical studies on these fluorophores, this important subject is wide open for us to explore with the tools we have been developing in recent years.

Our offer
As a PhD candidate you will be appointed in a full-time position (38 hours/week) for a period of maximum four years until completion of your PhD thesis. The gross monthly salary for a PhD increases from € 2042 in the first year to € 2612 in the final year (in accordance with the Collective Labour Agreement for Dutch Universities). In addition, the University of Twente offers attractive employment conditions. Depending on interests and aptitudes, it is also possible to join one of the educational programs of the Twente Graduate School.

Your profile
The candidates should possess a background in fields such as physics or (physical) chemistry. The PhD positions are for 4 years. We aim at research at the highest international level, and candidates who fit into this environment are invited to apply.

Application and Information
For further information please contact Prof. Claudia Filippi (c.filippi@utwente.nl).
Please send your application through the application link, including letter, CV and names/email addresses of 2 or more references.

The organisation
The University of Twente. We stand for life sciences and technology. High tech and human touch. Education and research that matter. New technology which drives change, innovation and progress in society. The University of Twente is the only campus university in the Netherlands; divided over six faculties we provide more than fifty educational programmes. The University of Twente has a strong focus on personal development and talented researchers are given scope for carrying out pioneering research.

Within the TNW Faculty (Faculty of Science & Technology) of the University of Twente some 700 staff members and more than 1100 students are involved in training and research on the interface of chemical technology, applied physics and biomedical technology. Fields of application include sustainable energy, process technology and materials science, nanotechnology and technical medicine. Research, which enjoys a high profile both at home and internationally, has been accommodated in the multidisciplinary research institutes IMPACT, MESA+ and MIRA. The faculty works together intensively with industrial partners and researchers in the Netherlands and abroad and conducts extensive research for external commissioning parties and funders.
 
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