Marie Skłodowska-Curie Actions

MSCA-COFUND-CLEAR-Doc - PhD Position #CD21-45 "In silico design of protein-based gas sensor units for indoor air-quality monitoring"

This job offer has expired

    Université Gustave Eiffel
    ChemistryComputational chemistry
    ChemistryPhysical chemistry
    EngineeringBiomaterial engineering
    EngineeringChemical engineering
    First Stage Researcher (R1)
    21/03/2022 17:00 - Europe/Brussels
    France › Marne-La-Vallée
    H2020 / Marie Skłodowska-Curie Actions COFUND


Over the last decades, several studies emerged to design novel gas sensors for volatile compounds, especially in connection with the improvement of indoor air-quality monitoring in sustainable cities. Facing the increasing population density in metropolitan cities, the development of efficient indoor air-pollution sensors are becoming more and more important and will play an vital role in the conceptualization of the city of tomorrow.

In the past few years, biomimetic sensors using protein-based sensor units emerged as highly promising tools to revolutionize modern gas detection based on their potential to selectively recognize large volatile organic compounds that are emitted by several primary sources such as cleaning agents, cooking, plants, and household decoration and furniture. Hereby, odorant-binding proteins (OBPs), with their extreme stability to high temperature and resistance towards proteolysis and organic solvents, stand out as ideal candidates for protein-based sensor elements. However, at this stage we are still far from providing any efficient device that may act as such an electronic artificial nose. A major problem currently holding back the advancement in the field is the fragmentary understanding of the olfactory sense and its underlying detection mechanisms.

The characterization and quantification of the molecular interactions is of paramount importance to obtain the know-how to tune OBPs for applications in cost-efficient biosensors. With odorants being by definition air supplied, it is also indispensable to study their transfer from the gas to the solvated phase into the protein environment, which is doubtlessly a multi-disciplinary challenge that requires focused research at the interface of chemistry, physics, and biology.

Therefore, quantifying the ability of OBPs to transfer odorants from the gas to the solvated phase is a crucial step in the in silico design of improved protein candidates to detect volatile organic compounds with high selectivity. To address these issues and provide new protein-based sensor elements for artificial gas sensing, the project establishes an innovative multi-scale in silico approach going from small to large scale simulations by combining different computational techniques going from the quantum chemical level to advanced molecular dynamics models. In a first step, the conformational space of selected isolated molecular compounds is sampled using quantum chemical calculations, which are validated using high-resolution microwave spectroscopy experiments. Part of the spectra will be recorded in the group of Dr. D. Obenchain at the university of Göttingen in Germany during a scheduled mobility exchange of the ESR.

The resulting experimental sets of rotational constants allow to benchmark the theoretical structures and different charge distribution models of the the target molecular compounds to parametrize large-scale molecular dynamics simulations of the protein-OBP complexes. This step is required to study the dynamics and relevance of the conformational flexibility (conformational subspace) of the odorant molecules within the aqueous and the protein environment. For the quantification of the odorant uptake and detection, we apply enhanced sampling techniques to study the three main states undergone by odorants during the process of transport from the gas to the solvated phase into the protein environment.

Hereby, considering the gas, water, and protein state is crucial to characterize the uptake of hydrophobic molecules through their binding proteins and identify the molecular interactions that dominate the process. The joint-venture of experimental and theoretical techniques is key to the successful implementation, as it guarantees the physical relevance of the models throughout the course of the project. Deciphering the biological mechanisms of odorant detection that occur in the olfactory sense during the transfer of odorants from the gas to the solvated phase, and quantifying the molecular interactions that dominate this process, will open the door to a multitude of applications and revolutionize the fields of artificial noses, sensors and rational odorant design. Promoting research to efficiently design and develop sustainable cities for the future, the University Gustave Eiffel provides the ideal infrastructure for the implementation of this project.

The available expertise will allow to directly exploit the outcome of the project in the local research facilities such as the climate chamber SENSE-CITY (https://sense-city.ifsttar.fr/). In the long-run, the development of selective and low-cost biomimetic sensor units will also lead to non-invasive diagnostics tools in the detection of diseases using biomakers (e.g., of hexanal in the breadth of lung cancer patients) and play an important role in sustainable healthcare, thus enabling us to optimize the design and development of resource-efficient urban spaces and technologies.

More Information


  • High-quality doctoral training rewarded by a PhD degree, delivered by Université Gustave Eiffel
  • Access to cutting-edge infrastructures for research & innovation.
  • Appointment for a period of 36 months based on a salary of 2 700 € (gross salary per month).
  • Job contract under the French labour legislation in force, respecting health and safety, and social security: 35 hours per week contract, 25 days of annual leave per year.
  • International mobility will be mandatory
  • An international environment supported by the adherence to the European Charter & Code.
  • Access to dedicated CLEAR-Doc trainings with a strong interdisciplinary focus, together with a Career development Plan.

Eligibility criteria

  • At the time of the deadline, applicants must be in possession or finalizing their Master’s degree or equivalent/postgraduate degree. At the time of recruitment, applicants must be in possession of their Master’s degree or equivalent/postgraduate degree which would formally entitle to embark on a doctorate.
  • At the time of the deadline, applicants must be in the first four years (full-time equivalent research experience) of their research career (career breaks excluded) and not yet been awarded a doctoral degree. Career breaks refer to periods of time where the candidate was not active in research, regardless of his/her employment status (sick leave, maternity leave etc). Short stays such as holidays and/or compulsory national service are not taken into account.
  • At the time of the deadline, applicants must not have resided or carried out their main activity (work, studies, etc.) in France for more than 12 months in the 3 years immediately prior to the call deadline.
  • Applicants must be available to start the programme on schedule (around 1st October 2022).

Selection process

Please refer to the Guide for Applicants available on the CLEAR-Doc website.

Additional comments

  • The First step before applying is contacting the PhD supervisor. You will not be able to apply without an acceptation letter from the PhD supervisor.
  • Please contact the PhD supervisor for any additional detail on job offer.
  • There are no restrictions concerning the age, gender or nationality of the candidates. Applicants with career breaks or variations in the chronological sequence of their career, with mobility experience or with interdisciplinary background or private sector experience are welcome to apply.
  • Support service is available during every step of the application process by email: clear-doc@univ-eiffel.fr

Web site for additional job details

Offer Requirements

    Chemistry: Master Degree or equivalent
    Engineering: Master Degree or equivalent
    ENGLISH: Good


  • At the time of the deadline, applicants must be in possession or finalizing their Master’s degree or equivalent/postgraduate degree.
  • At the time of recruitment, applicants must be in possession of their Master’s degree or equivalent/postgraduate degree which would formally entitle to embark on a doctorate.

Specific Requirements

International mobility : A 3-month secondment at Georg-August-Universität Göttingen (Germany). For more information, contact the PhD thesis supervisor.

Work location(s)
1 position(s) available at
Université Gustave Eiffel
14-20 Boulevard Newton Cité Descartes, Champs sur Marne

EURAXESS offer ID: 716476


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