computational chemistry phd position in sweden

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Computational Chemistry and Biochemistry Group

We use computer simulations to better understand how biologically-relevant and other interesting molecules behave. By using computer modelling and simulations we can get a better understanding of complex diseases, such as cancer.

Our research

The motion of atoms is a key aspect of life as we know it. Everything moves in our bodies – from water that comprise most of our body weight to neuronal signals that are carried to the brain. Understanding biology and chemistry therefore goes far beyond the comprehension of a static state. Experiments can capture many aspects of motion, but computer simulations are often needed to fill in the gaps, where the system under study is too small or too dynamic.

Computer simulations  enable us to generate atomistic movies, and lead to new hypotheses that can often be examined by experiments at a later stage. This demands powerful computers and modern software – but a creative mind and interest in physical chemistry and biochemistry are even more important.

Our main interests are: 

• Interactions between metal ions and biomolecules or drug molecules
• Modelling of biologically relevant dynamic processes, particularly those related to cancer
• Applying theoretical, physical-chemistry based methods to biology and chemistry

Computer simulations in cancer research 

Biological networks associated to diseases are studied by numerical simulation using dynamical systems and control analysis. Principles of physical biochemistry and enzyme kinetics are employed to represent signalling networks mathematically focussing on experimentally accessible aspects for therapeutic intervention.The generality of the approach allows applications of our mathematical models to study mechanisms of cancer resistance as well as gene regulation in microbial populations.

Drug resistance against targeted cancer therapy

Beginning in 2001, some cancer patients receive targeted therapy – drugs that are prescribed to inhibit aberrant behaviour of proteins that promote the disease, rather than traditional chemotherapy that systematically destroys dividing cells. Unfortunately, many of these patients eventually become insensitive to such targeted treatment because the tumour cells develop drug resistance through mutations of the proteins that make the drug targets. The mutant proteins are able to avoid binding the inhibitor while maintaining the function that is important for tumour growth. We used various computational methods to study such mutations.

Interactions between metal ions and proteins

Ions are indespensable for life. Many of the essential nutrients are in fact metal ions. Yet, many aspects of the interactions between ions and living matter continue to elude us. Whereas it is possible to use spectroscopic measurements to gain knowledge on the structure of proteins bound to ions, the small size of the metal ions make it cumbersome to follow the process of metal-binding by experiments.

Computer simulations can be useful in this respect, owing to their ability to follow processes in femtosecond to microsecond time scales and atomic resolution. The main objective is to develop parameters that would allow the calculation of the interaction of metal ions and proteins at the same speed but better accuracy then available today.

Passive transport of drugs across membranes

In order for drug molecules to reach their molecular targets they must typically be transported across lipid bilayer membrane barriers. Detailed computational studies of such processes will lead to a detailed understanding about the kinetics and thermodynamics involved in cellular transport and help us to understand and predict bioavailability of drugs. Knowledge about factors influencing bioavailability can then be used to develop better drugs as well as novel strategies for drug-delivery.

Methods that we employ include:

• Molecular dynamics simulations
• Quantum chemistry – DFT, geometry optimisation, atomistic simulations with QM potentials
• Stochastic simulations (model-based)

Recent findings

• Resistance to drugs is often due to mutations in the proteins that bind the drugs. How do mutations lead to drug resistance? One clear mechanism is when a mutation makes the protein unable to bind the drug, but often this is not the case. A study from our lab showed that there are mutations that actually make the target protein more efficient in what it does [1]. In another case, computer simulations suggested that the reason for resistance is stabilisation of an active form of the protein to which the drug binds. [2]
• Combination therapy, where two or more drugs are combined in order to attack the disease from different angles is commonplace in treatment of cancers and infectious diseases. In cancers, it is often difficult to estimate what sort of combination therapy will be useful for a given patient. Using computer simulations of interactions networks, we have studied the pros and cons of different combination therapies in two different cancers, and highlighted the proteins whose expression may lead to the success – or failure – of such therapies. [3,4]
• Protein-ion interactions are often studied by calculations, but how accurate are these calculations, and what can be done to improve them? This was studied by us focusing on Zn [5] and alkali cations [6]. The results showed that it may be possible to simulate the dynamics of Zn ions in proteins by the use of a polarisable force-field, and suggested some practices to achieve reasonable results for alkali cations.

[1]  https://www.sciencedirect.com/science/article/pii/S0304416519300170 [2]  https://onlinelibrary.wiley.com/doi/abs/10.1002/prot.25368 [3]  https://bmccancer.biomedcentral.com/articles/10.1186/s12885-018-4451-1 [4]  https://bmcbioinformatics.biomedcentral.com/articles/10.1186/s12859-018-2145-y [5] https://pubs.acs.org/doi/10.1021/acs.jpca.6b12969 [6] https://aip.scitation.org/doi/10.1063/1.4985919

• Understanding the sensitivity and resistance to targeted therapies in cancer
• Evolutionary aspects of drug resistance in cancers
• Quantum chemical calculations of protein-drug interactions
• Simulations of macromolecule-ion interactions
• Project: Understanding and controlling resistance mutations in leukaemias The long term objective of this project is to reduce the risk for resistance to targeted therapies in cancers. Our theory is…
• 17 December 2019
• 19 November 2018
• 18 August 2017
• 6 March 2017

Publications

• All CCBG's publications
• Publications 2015 to present
• Publications 2010-2014
• Publications up to 2009
• +46 480-44 61 52
• erik lindahl lnu se
• +46 480-44 62 90
• ran friedman lnu se
• +46 480-44 67 40
• bjorn karlsson lnu se
• +46 480-44 63 29
• thomas nasstrom lnu se
• Felipe Luis Pineda de Castro, PhD, former Post-doc – left for a position as a senior computational chemist at the University of Gdańsk, Poland
• Olga Becconi, former Master student
• Stella H Maganhi, former Post-doc – currently at the Federal University of São Carlos, Brazil

The Computational Chemistry and Biochemistry Group (CCBG) is part of the Department of Chemistry and Biomedical Sciences and the Linnæus University Centre of Excellence (LNUC) for Biomaterials Chemistry . We work in Kalmar, a small and beautiful Swedish town with rich history, that was one of the most important cities in Scandinavia some 700 years ago. Today, Kalmar is a lively university town, and the nearby area is great for recreational activity (and boasts very beautiful scenery and beaches).

Our research is funded by the university (through the LNUC Biomaterials Chemistry), the Crafoord Foundation, the Royal Swedish Academy of Sciences, the Carl Tryggers Foundation and the Holcim Foundation (Switzerland). Further support comes from the Swedish National Infrastructure for Computing (SNIC), through which we obtain excellent computational resources. This allow us to carry out routine molecular dynamics simulations using multiple processes and quantum-chemical calculations using the computer program GAMESS where we employ up to 2,000 processors.

The personnel costs in Sweden are very high. Thus, in spite of the very generous funding received along the years, we are usually not able to accept any co-workers unless they come with (or are willing to obtain) their own funding. Such funding may come from national organisations (e.g., the SNSF in Switzerland), international organisations such as EMBO or FEBS, or the Swedish Institute. Excellent, hard-working and creative individuals who are looking for a PhD or Post-doc position within the group are however welcome to contact us. If you decide to submit an unsolicited job application, please make sure that you explain why would you like to work with us and include your CV and research interests. If we identify a potential funding source we will be happy to help you with the application.

You're welcome to browse this page for details on our past and present studies. Should you have any questions or comments, please contact us using the contact cards on the page. Thank you for your interest!

On these pages we have collected all you need to find a job and plan your stay at Uppsala University.

Why choose Sweden?

Sweden has a generous welfare system that includes paid parental leave, affordable daycare and practically free medical care.

Why choose Uppsala University?

Academic freedom and the Swedish approach of achieving a work-life balance are two aspects that attract many new staff members to Uppsala University.

Employee benefits

Our employees can enjoy a range of great benefits. We have compiled a few of our particular favourites here.

How can we help you?

The International Faculty and Staff Services provide information on issues such as working conditions, work permits and more.

HR Excellence in Research

Uppsala University has received the European Commission acknowledgement HR Excellence in Research, an award that indicates that Uppsala University is an employer with a stimulating and favourable working environment.

Find out more about HR Excellence in Research

Support for international researchers and staff

Uppsala University is also a member of the EU network EURAXESS. The mission of the EURAXESS Network is to provide assistance to researchers and talents to circulate and collaborate across borders, sectors and disciplines, while facilitating open, transparent, merit-based recruitment and attractive careers within the European Knowledge Sustainable Society.

Find out more about the EU network EURAXESS

Come to Uppsala University on a staff exchange

International Credit Mobility (ICM) allows teachers, staff and PhD students from outside of the EU to visit Uppsala University with a grant on one of three types of staff exchanges.

Staff and teacher exchanges via ICM at Uppsala University

16 Best universities for Computational Chemistry in Sweden

Updated: February 29, 2024

• Art & Design
• Computer Science
• Engineering
• Environmental Science
• Liberal Arts & Social Sciences
• Mathematics

Below is a list of best universities in Sweden ranked based on their research performance in Computational Chemistry. A graph of 641K citations received by 17.1K academic papers made by 16 universities in Sweden was used to calculate publications' ratings, which then were adjusted for release dates and added to final scores.

We don't distinguish between undergraduate and graduate programs nor do we adjust for current majors offered. You can find information about granted degrees on a university page but always double-check with the university website.

1. Uppsala University

For Computational Chemistry

2. KTH Royal Institute of Technology

3. Lund University

4. Stockholm University

5. Chalmers University of Technology

6. Linkoping University

7. University of Gothenburg

8. Karolinska Institute

9. Umea University

10. Lulea University of Technology

11. Swedish University of Agricultural Sciences

12. Orebro University

13. Boras University College

14. Linnaeus University

15. Malmo University

16. Karlstad University

The best cities to study Computational Chemistry in Sweden based on the number of universities and their ranks are Uppsala , Stockholm , Lund , and Gothenburg .

Chemistry subfields in Sweden

Master's Programme in Chemistry – Theoretical and Computational Chemistry

120 credits

Do you want to be part of cutting-edge research in theoretical and computational chemistry? In the Master's Programme in Chemistry, our focus is closely linked to world-leading research, giving you a unique opportunity to dive deep into the most exciting areas of research. With leading experts as teachers, you get the chance to do your degree project at the forefront of research. Let your passion for chemistry take you to new heights and become part of something great!

Autumn 2023 Autumn 2023, Uppsala, 100%, On-campus, English

Academic requirements

A Bachelor's degree, equivalent to a Swedish Kandidatexamen, from an internationally recognised university.

Also required is 90 credits in chemistry and physics, of which at least 60 credits must be in chemistry.

Language requirements

Proficiency in English equivalent to the Swedish upper secondary course English 6. This requirement can be met either by achieving the required score on an internationally recognised test, or by previous upper secondary or university studies in some countries. Detailed instructions on how to provide evidence of your English proficiency are available at universityadmissions.se .

Students are selected based on an overall appraisal of previous university studies and a statement of purpose.

If you are not a citizen of a European Union (EU) or European Economic Area (EEA) country, or Switzerland, you are required to pay application and tuition fees.

• First tuition fee instalment: SEK 72,500
• Total tuition fee: SEK 290,000

Read more about fees.

In addition to the general supporting documents, you also need to submit a programme-specific statement of purpose (1 page).

Check the application guide for information on how to apply and what other supporting documents you need to submit.

Autumn 2024 Autumn 2024, Uppsala, 100%, On-campus, English

Tuition fee-paying students and non-paying students are admitted on the same grounds but in different selection groups.

About the programme

This Master's Programme in Chemistry, specialising in theoretical and computational chemistry, will give you in-depth knowledge of advanced topics of theoretical and computational chemistry. The programme covers all major methods of quantum chemistry calculations as well as molecular simulation methods. A central theme is to provide the foundations that will allow you to embark on further advanced studies in a range of modern research fields in academia or in industry, combining theoretical knowledge with practical skills.

You will have the opportunity to do your degree project in a ​dynamic and world-class research environment using state-of-the-art computational methods and equipment.

During the programme, you can expect to:

• have a personal mentor who helps you prepare for your future career,
• build a foundation that will allow you to embark on advanced studies in a range of modern research fields in academia or industry,
• be a part of a university with two Nobel prizes in chemistry.

A degree from Uppsala University will give you a close connection to excellent and world-leading research and the opportunity to develop a personal contact network. You will be offered the opportunity to have a personal mentor who will invite you to seminars, group meetings and other events to prepare you for your future career. You will also meet PhD students and postdoctoral researchers who have come to Uppsala to be part of an excellent research environment to do cutting-edge research.

Our research groups have well-developed cooperation with other institutions and research agencies which is beneficial for you when choosing a project for the Master's thesis, and to make contacts for your future career. To give you even further experience in working in a research group, you can also choose the course Research Training which will further develop your theoretical knowledge and computational skills.

Student profile

You are probably coming directly from your Bachelor's degree or have had a relevant job to strengthen relevant skills. You have a firm basis in physical and theoretical chemistry, and possibly some experience in computational chemistry. Your university was well-equipped with computational and experimental facilities so you have good practical training, can select relevant methods and stay safe while doing experiments.

You have an analytical mind and are able and willing to express your thoughts in both writing and speaking. You are extremely motivated and will take the responsibility needed to complete your studies.

A PhD education is a distinct possibility in your future so you would value coming into contact with current research and prominent researchers in the respective international field.

The programme leads to the degree of Master of Science (120 credits) with Chemistry as the main field of study. After one year of study, it is possible to obtain a degree of Master of Science (60 credits).

The first semester, you will study chemistry courses that provide you with the theoretical and experimental skills needed for the subsequent semesters. Some of these courses are common to other specialisations in the Master's Programme in Chemistry. In the very first course, you will meet many of the professors in the different fields of chemistry giving seminars about the current trends in their respective research fields. The semester ends with a profile course in theoretical and computational chemistry.

During the second semester, you will take courses in different areas of physical, theoretical and computational chemistry. You will learn about photochemistry as well as catalysis together with students taking the specialisation of Chemistry for Renewable Energy and Physical Chemistry. These are areas related to research in theoretical and computational chemistry. You will also take a course in advanced methods in computational chemistry of molecules and solid materials. The courses on catalysis, and photochemistry will provide you with a thorough understanding of energy-relevant applications, e.g., solar cells and various forms of chemical conversion through catalytic processes.

During the third semester, there will be further advanced courses. They include topics such as femtosecond laser spectroscopy, statistical thermodynamics, computer simulation methods, and simulation methods for biological macromolecules.

The programme ends with a degree project of 30 credits. In your thesis in theoretical and computational chemistry, you will have access to a range of chemistry areas to specialise in, and you will be well-equipped for a further career in academia or industry.

Courses within the programme

See the programme outline for courses within the programme.

Learning experience

Instruction takes place in the form of lectures, laboratory work, problem-solving, seminars and projects. Theory and practical work are always interwoven into the courses. In seminars, you present your ideas and discuss a course book or work you have conducted with your classmates, while the teacher usually only moderates the discussion. The aim is to develop critical thinking and collaborative skills which will be required in your future professional development. All students are expected to be active participants in all forms of discussions.

You will also receive systematic training in both oral and written presentations as an integrated part of the courses. The ability to communicate well will be very important in your future career.

The lecturers are active researchers who will coach you to adopt a scientific approach in your work, where you will develop the necessary skills to solve problems, think critically and analytically, plan and formulate research problems, and independently carry out the necessary experiments and analyse as well as interpret the results.

The language of instruction is English.

Surveys have shown that the labour market for chemists with a degree from Uppsala University is excellent, with 97% of those who obtained their degree during the last ten years either employed or undertaking doctoral studies.

A Master of Science in Chemistry from Uppsala University will provide you with many opportunities to build an exciting future career in academia, industry, the public sector, or entrepreneurship. Not only will you gain the knowledge and ability to perform special and advanced tasks in chemistry, but you will also be qualified for positions in many other areas where problem-solving, abstract thinking and analytical ability are required.

Possible career paths can vary, you may work with:

• research and development,
• production processes,
• analysis of materials,
• management of safety and legal issues,
• patenting of inventions,
• marketing and sales,
• environmental and sustainability issues,
• developing new and improved methods for quality control.

The salary in Sweden can vary greatly depending on education level, work task, previous experience, location, sector, etc.

Career support

During your time as a student, UU Careers offers support and guidance. You have the opportunity to take part in a variety of activities and events that will prepare you for your future career.

Is this programme right for you?

Read interviews about the programme.

Register your interest

Keep updated about the application process.

Programme syllabus

• Programme syllabus valid from Autumn 2024
• Programme syllabus valid from Autumn 2023
• Programme syllabus valid from Autumn 2022
• Programme syllabus valid from Autumn 2021
• Programme syllabus valid from Autumn 2020
• Programme syllabus valid from Autumn 2019
• Programme syllabus valid from Autumn 2018
• Programme syllabus valid from Autumn 2017
• Programme syllabus valid from Autumn 2016, version 2
• Programme syllabus valid from Autumn 2016, version 1
• Programme syllabus valid from Autumn 2015
• Programme syllabus valid from Autumn 2014
• Programme syllabus valid from Autumn 2013
• Programme syllabus valid from Autumn 2012
• Programme syllabus valid from Autumn 2011
• Outline valid from Autumn 2024
• Outline valid from Autumn 2023
• Outline valid from Autumn 2022
• Outline valid from Autumn 2021
• Outline valid from Autumn 2020
• For questions about the programme, please contact the programme coordinator:
• [email protected]
• For programme-specific information, please contact the study counsellor:
• [email protected]
• For admissions-related or general information, please contact our applicant support team:
• [email protected]
• Analytical Chemistry
• Bio and Nano Materials
• Biochemistry
• Chemical Biology
• Chemistry for Renewable Energy
• Organic Chemistry
• Physical Chemistry
• Theoretical and Computational Chemistry

Admitted or on the waiting list

Find information about the programme start and registration in the student gateway.

As a student you will find information about your studies in the student gateway.

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51 PhD/ Doktorand/in Positionen in Schweden

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Suchergebnisse (51)

Doctoral student in Political Science

Sapere Aude—dare to be wise—is our motto. Our students and employees develop knowledge and expertise that enrich both people and the world around them. Our academic environment is characterised by ...

Doctoral student in Political Science (psychological defense and disinfo.)

Doctoral student in computer science with a specialisation in software quality.

One doctoral studentship in Media and Communication Studies within the research area of Critical and Cultural Theory, affiliated with the Baltic and East European Graduate School (BEEGS)

Södertörn University is a higher education institution in Stockholm that conducts education, research and collaboration with the surrounding community for sustainable societal development. Education and research are conducted in the humanities, so...

PhD student, Correlative Nanoscale Imaging of Molecular Turnover in Neuronal Stem Cells

Reference number PAR 2024/621The University of Gothenburg tackles society’s challenges with diverse knowledge. 56 000 students and 6 600 employees make the university a large and inspiring place to work and study. Strong research and attractive st...

Doctoral students in Large Language Model inferencing

Project descriptionThird-cycle subject: Computer ScienceThe advertised doctoral student positions are within an ambitious, 5-year Wallenberg Scholar project titled “Scalable and adaptive inferencin...

PhD Student in Machine learning for radiological precision medicine

Do you want to contribute to top quality medical research? To be a doctoral student means to devote oneself to a research project under supervision of experienced researchers and following an indiv...

Doctoral student in design of mining tool material using ICME

This recruitment is within the AIM-NEXT project funded by the Horizon Europe Framework Programme and will be carried out in collaboration with industry. More information: AIM-NEXT | Next generation...

Doctoral student in robotics for fire risk assessment in rural environments

Project descriptionThird-cycle subject: Machine DesignThe division of Mechatronics, KTH, announces a PhD position in robotics for fire risk estimation in rural environments. The department consists...

Doctoral (PhD) student position in health data science

Do you want to contribute to improving human health?To be a doctoral student means to devote oneself to a research project under supervision of experienced researchers and following an individual s...

Doktorandplats inom nanoteknologi och metabolism

Doctoral student in history, doctoral (phd) student position in functional genomics/regulatory transcriptomics.

Doctoral student in small-scale mechanical testing of Ti repairs

This position is for you interested in understanding the cracking mechanism and mechanical compatibility of Ti-based alloy repairs. As a doctoral student at Jönköping University, the working time i...

PhD Student in Generative Modelling of Conversational Dynamics

Project descriptionThird-cycle subject: Computer ScienceThis project aims to create generative models of spoken conversation that enable speaking machines to adapt their conversation style over tim...

Doctoral student in smart and resilient microgrids

Project descriptionThird-cycle subject:  Electrical EngineeringAs a promising smart grid technology, microgrid has attracted great attention in the modern grid for the renewable energy integration ...

Doctoral student (licentiate) in Resilient Public Transport

Project descriptionThird-cycle subject: Transport SciencePublic transport is leading the transformation of the transport sector in Sweden through an early transition to renewable fuels. The current...

Doctoral student in Real-Time Systems

Project descriptionEmbedded systems are at the heart of the ongoing digitalisation that transforms all areas of society. Consequently, their complexity is steadily rising. Many of these systems are...

Doctoral Appointment in Biology

Doctoral student in protein design.

Project descriptionThird-cycle subject: Chemical science and engineeringSyrén's research group is recruiting a PhD student in protein design. The project, which is funded by SSF, involves research ...

Doctoral student in Acetivibrio thermocellus for sustainable production

Project descriptionThird-cycle subject: BiotechnologyThe overall purpose of this project is to develop Acetivibrio thermocellus as a next-generation robust microbial cell factory that can convert (...

Doctoral student in underwater communication and signal processing

Project descriptionThird-cycle subject: Information and Communication TechnologyThe Nord Stream incident has demonstrated the vulnerability of critical underwater infrastructure, such as gas pipeli...

Doctoral student in Underwater Robotics and Machine Learning

Project descriptionThird-cycle subject:  Computer Science The project involves the use of multiple autonomous underwater vehicles to inspect and monitor an area quickly.  The use of machine learnin...

Doctoral student in Digital Learning

Project descriptionThird-cycle subject: Technology and LearningThe Digital Learning research group, part of the Department for Learning, explores how technology can support education and learning. ...

Doctoral student in machine learning and autonomous decision-making

Project descriptionThis research project aims to develop novel theory and methodology for machine learning and autonomous decision-making. We will explore how machine learning algorithms and comput...

Doctoral student in Informatics

Reference number ORU 2.1.1-03449/2024Örebro University and the School of Business are looking for a doctoral student for the doctoral programme in Informatics, concluding with a doctoral degree.Start date: 15 October 2024.Project descriptionThe Di...

Doctoral student in Computer Vision and Deep Learning

Project descriptionThird-cycle subject: Computer ScienceThe advertised doctoral student position is for a VR-funded fundamental research project titled "SeDeCI - Semi-Supervised Deep Learning with ...

Doctoral student in Nanostructured Semiconductors for Photonics

Project descriptionThird-cycle subject: Applied Physics, specialization Optics and PhotonicsThe focus is on the realization of advanced light manipulation functions (e.g. optical resonances, spectr...

Doctoral student in condensed matter theory

Project descriptionThird-cycle subject: physicsThe project will mainly focus on quantum many-body physics in the field condensed matter physics. It will involve theoretical investigation of quantum...

Doctoral student in model order reduction for partitioned vibro-acoustics

Project descriptionThird-cycle subject: Vehicle and Maritime EngineeringThis doctoral project is part of a larger, multidisciplinary and international project VAMOR: “Vibro-Acoustic Model Order Red...

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Three 2-year Postdoctoral Fellowships at the Zukunftskolleg

(Fulltime, E 13 TV-L)Reference No: 2024/114. The preferred start date is April 1st, 2025. Conditionally on the submission of an external grant, the position can be extended for an additional year. In principle, the position can be divided into two...

Doctoral researcher position in AI-assisted photosynthetic devices

We are seeking a doctoral researcher to join the Photosynthetic Microbes group led by Professor Yagut Allahverdiyeva. The positions are part of the PhotoFactory consortium, which has recently recei...

Doctoral Researchers (PhD students), Physics or Chemistry

We are seeking Doctoral Researchers for the project DYNANOINT, funded by the European Research Council and supervised by Professor Hannu Häkkinen in the research group Computational Nanoscience at ...

6 Funded PhD Positions in Nanoscience - IMDEA Nanociencia IDEAL PhD Fellowship Programme

Doctoral programme outlineIDEAL PhD is a doctoral fellowship programme led by IMDEA Nanociencia and co-funded by the Marie Skłodowska-Curie Actions (MSCA) COFUND programmes to attract 12 talented predoctoral researchers in two open calls to undert...

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• CNRS - National Center for Scientific Research
• Posted on: 25 April 2024

PhD position (M/F) in computational chemistry (Nantes)

Job Information

Offer description.

The SAt-Radio project (Stable 211At-labeled radiopharmaceuticals for targeted α therapy) has been funded for 5 years from October 2023 by the European Research Council (ERC). The work on astatine carried out over the last 10 years places Nantes Université as a major global player in radiolabeling chemistry with this chemical element of growing interest.

The CRCI2NA laboratory (UMR 1307) is one of the few in France to develop cancer therapy modalities using alpha-emitting radiopharmaceuticals. The CEISAM laboratory (UMR 6230) has expertise in modeling the chemistry of radioelements, thanks to bond analysis tools developed locally. These laboratories are working closely together on the SAt-Radio project, which requires an interdisciplinary approach, from chemistry to radiopharmacy and biology. The modeling team currently gathers one professor, one associate professor and two PhD students. They are working to guide the development of the chemical precursors needed to introduce radionuclides onto biological vectors of interest.

The new recruit will join CEISAM's modeling team, but will also travel regularly to CRCI2NA to strengthen collaboration with Dr. François Guérard, who oversees organic synthesis aspects.

Astatine-211 is an alpha-emitting radioisotope with a 7.2-hour half-life that holds great promise for cancer therapy. Associated with a specific vector molecule of a type of tumor cell, 211At can be transported as close as possible to tumor sites for delivering its high-energy radioactive radiation, allowing the destruction of targeted cells. 211At is artificially produced using a particle accelerator. In particular, the Arronax cyclotron located in Nantes is one of the most powerful accelerators in the world allowing its production. It is expected to enable clinical applications of 211At in various cancer pathologies in the forthcoming years. In order to produce an 211At-based radiopharmaceutical, chemical synthesis steps are required. As astatine is the heaviest of halogens, synthetic approaches typical of halogens are most often implemented with the formation of astatine-carbon bonds. However, this type of bonding is most often found to be insufficiently stable in vivo, and astatine dissociates from its vector before reaching its tumor target, leading to unwanted irradiation of healthy tissues. It is therefore necessary to find alternatives to the astatine-carbon bond.

Astatine is the rarest chemical element on Earth, so it has been studied very little and the possibilities of new developments are numerous. Astatine displays typical characteristics of metals, due to the relativistic effects observed for heavy elements (Z = 85). Several studies have highlighted this metallic character and the ability of some of At oxidized species to form complexes with various ligands. However, no complex sufficiently stable for in vivo use has been reported to date. The PhD project aims to take advantage of At's metallic character to design radiopharmaceuticals based on chelating agents. Relativistic DFT calculations will be carried out to predict the affinity of simple model ligands for At(I). For the most suitable ligands, a comparison is expected between determined equilibrium constants and measured data in solution. These same ligands will then be assembled into polydentate ligands, with pre-organization to be refined by molecular modeling.

A second part of the PhD will focus on the halogen character of astatine. N-heterocyclic carbenes (NHCs) are known to form stable complexes with metals of low oxidation state, which in turn can stabilize the astatide anion (At–). Molecular modeling can be used to characterize the influence of the nature of the metal (e.g. M = Rh(I), Ir(I), Au(I)), as well as the electronic effects of N-substituents. In particular, descriptors of the At-M bond (bond energy, bond order and polarity, etc.) will be determined and compared with measured stabilities. The obvious aim is to guide the development of optimal M-NHC motifs, and a selection of the most promising compounds will be proposed for synthesis.

Refs. 1. F. Guérard, C. Maingueneau, L. Liu, R. Eychenne, J.-F. Gestin, G. Montavon, N. Galland, Acc. Chem. Res., 54, 3264–3275 (2021). 2. F. Bassal, J. Champion, S. Pardoue, M. Seydou, A. Sabatié-Gogova, D. Deniaud, J.-Y. Le Questel, G. Montavon, N. Galland, Inorg. Chem., 59, 13923-13932 (2020) 3. J. Champion, C. Alliot, S. Huclier, D. Deniaud, Z. Asfari, G. Montavon, Inorg. Chim. Acta, 362, 2654–2661 (2009). 4. H. Rajerison, F. Guérard, M. Mougin-Degraef, M. Bourgeois, I. Da Silva, M. Chérel, J. Barbet, A. Faivre-Chauvet, J.-F. Gestin, Nucl. Med. Biol., 41, e23–e29 (2014).

Where to apply

Requirements, additional information.

The successful candidate will have a Master degree with honors in chemistry, physical chemistry or a similar degree, and should have a solid background in quantum chemistry with good experience of a current molecular modeling program such as Gaussian, Turbomole, Q-Chem or ADF. A background in coordination chemistry is an asset. He/she must speak English fluently and must be motivated to learn French.

Work Location(s)

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