Research Scientist in Computational Chemistry
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We are seeking a highly motivated and skilled Research Scientist to join our team. The successful candidate will be responsible for the development of novel conformation- and environment-dependent 3D descriptors based on molecular dynamics simulations, as well as the refinement of machine learning models for permeability prediction.
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* Characterization of the structure-permeability relationship of macrocycles using molecular dynamics simulations and comparison with NMR data
* Development of novel conformation- and environment-dependent 3D descriptors based on the MD simulations
* Development and refinement of machine learning models for permeability prediction for macrocycles
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Secondments Planned
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* Roche, Switzerland: Experimental determination of PAMPA permeability coefficients for macrocyclic library
* Uppsala University, Sweden: Conformational studies by NMR experiments
* Bayer, Germany: Conformational sampling of macrocycles
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Preferred Candidate Profile
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* A M.Sc. degree in chemistry, computational chemistry, or physics is required
* Experience with machine learning and/or biomolecular simulation, and strong programming skills (Python) are highly advantageous
* Proficiency in English, good communication skills, and social competence are required
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About the Opportunity
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* The project offers research and training excellence in medicinal chemistry and drug discovery
* The partners of the Doctoral Network are leading research groups in this field, and their research institutes actively promote young researchers
* The platform offers customized research projects, structured interdisciplinary local and network-wide transferable skills training activities, and secondments at top-ranking European universities and industry partners