http://server.ccl.net/cca/jobs/joblist/mess0060102.shtml |
CCL 24.01.15 Position in Quantum Chemistry / Computational Toxicology at FastCompChem, Lda, Portugal | |||||||||||||
|
From: jobs at ccl.net (do not send your application there!!!) To: jobs at ccl.net Date: Mon Jan 15 09:44:48 2024 Subject: 24.01.15 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, totally based on quantum mechanics, that can cover the whole chemical space and relies on a small number of parameters that are easily interpretable. The new approach introduces a momentous change in computational toxicology. It can cover the whole chemical space, uses fewer parameters, and can be related to the new trends in toxicology regarding use of pathways information. In fact, it is a powerful tool to allow accurate toxicology predictions solely on the basis of biochemical and chemical insight. Ideal candidates will have extensive experience with quantum chemistry, including CDFT, analysis of wavefunctions, MESP, electron density, etc. The work involves use of common software packages: Gamess-US, NWChem, Gaussian, etc. Differentiating skills for the position include experience in cheminformatics and in the use of cheminformatics software packages; machine learning; strong Python, Fortran and C/C++ programming skills; experience with development for HPC architectures; and familiarity with Linux/UNIX operating systems. Although expertise in these areas is important, specific knowledge of any of these areas is less critical than intellectual curiosity, adaptability, and a track record of achievement. Working in collaboration with researchers at The University of Manchester (Manchester, UK), Liverpool John Moores University (Liverpool, UK) and Istituto di Ricerche Farmacologiche Mario Negri (Milan, Italy), you will develop reaction profiles of specific organic reactions, analyze reactivity data and develop electronic structure descriptors. The electronic structure descriptors will be derived from established methodologies (for example from CDFT, ELF, MESP, etc.). Coordinating with the collaborators in Manchester all sets of electronic structure descriptors will be incorporated into tentative ESign models. Suitable machine learning models using the ESigns will be developed using data curated by the collaborators in Milan and Liverpool. Toxicology is at a crossroads. With ever more drugs going to market and more chemicals having an environmental impact, the need for fast, cheap and accurate technologies to assess toxic effects are pressing. Computational toxicology provides an array of tools and methods for toxicity prediction only using computer approaches. Conceptually, computational toxicology has significant advantages since testing is faster and cheaper than in vitro. However, currently computational toxicology has severe limitations. Predictions typically use Quantitative Structure-Activity Relationship (QSAR) models that rely on large sets of molecular descriptors. This causes severe problems since the methodologies cannot assess chemicals different from the ones used to develop the QSAR models, and when that is possible, the very large number of descriptors limits understandability. Therefore, new methodologies are needed to address those shortcomings. Salary is highly competitive and the initial appointment is for 30 months. There is, however, a very good chance of upgrading to a permanent position. To explore the post further or for any queries you may have, please contact: Dr. Pedro Lopes, CSO, FastCompChem, Lda, Portugal Tel: +351 961269227 or email: pemlopes*fastcompchem.ptNOTE THAT E-MAIL ADDRESSES HAVE BEEN MODIFIED!!! All @ signs were changed to * to fight spam. Before you send e-mail, you need to change * to @ For example: change joe*big123comp.com to joe@big123comp.com Please let your prospective employer know that you learned about the job from the Computational Chemistry List Job Listing at http://www.ccl.net/jobs. If you are not interested in this particular position yourself, pass it to someone who might be -- some day they may return the favor. |
[ CCL Home Page ]
[ Conferences ]
[ Jobs ]
[ Resumes ]
[ Raw Version of this page ]
Modified: Mon Jan 15 14:44:50 2024 GMT |
Page accessed 1570 times since Mon Jan 15 14:52:28 2024 GMT |