24.01.15 Position in Quantum Chemistry / Computational Toxicology at FastCompChem, Lda, Portugal

24.01.15 Position in Quantum Chemistry / Computational Toxicology at FastCompChem, Lda, Portugal

Position in Quantum Chemistry / Computational Toxicology at FastCompChem, Lda, Portugal

Join us at FastCompChem to reshape computational toxicology using quantum chemistry and machine learning. You will be responsible for developing and implementing our new concept of electronic fingerprint, designated ESigns, based on quantum mechanics, covering the whole chemical space and relying on a small number of parameters that are easily interpretable.

The new approach introduces a significant change in computational toxicology, allowing accurate toxicology predictions based solely on biochemical and chemical insight. Ideal candidates will have extensive experience with quantum chemistry, including CDFT, analysis of wavefunctions, MESP,





electron density, etc.

Responsibilities:

1. Develop and implement electronic fingerprint models (ESigns).
2. Collaborate with researchers to develop reaction profiles of specific organic reactions.
3. Analyze reactivity data and develop electronic structure descriptors.
4. Incorporate electronic structure descriptors into tentative ESign models.
5. Develop suitable machine learning models using curated data.

Minimum Requirements:

1. Experience with quantum chemistry software packages: Gamess-US, NWChem, Gaussian.
2. Experience in cheminformatics and related software.
3. Strong programming skills in Python, Fortran, and C/C++.
4. Experience with development for HPC architectures.
5. Familiarity with Linux/UNIX operating systems.

Although specific knowledge in these areas is important, intellectual curiosity, adaptability, and a track record of achievement are critical.

Salary is highly competitive, and the initial appointment is for 30 months,





with a good chance of upgrading to a permanent position.

To explore the post further or for any queries, please contact: Dr. Pedro Lopes, CSO, FastCompChem, Lda, Portugal Tel: +351 961269227 or email: pemlopes*fastcompchem.pt

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▶️ 24.01.15 Position in Quantum Chemistry / Computational Toxicology at FastCompChem, Lda, Portugal
🖊️ Portugal - 3 horas atrás
📍 Portugal