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Other denominations

Theoretical and computational chemistry technician; Chemical software specialist; Molecular modelling technician.


Computational chemistry is a discipline that makes it possible to conduct research at the level of atoms, moleculres and macromolecules, with the aim of solving problems that cannot be approached using traditional chemical experimentation, and through the generation of quantitative data. It includes aspects such as molecular modelling, computational methods, computer-aided molecular design, chemical databases and synthesis design, applying molecular and statistical mechanics and quantum chemistry methods and computing power. Over the last two decades, this discipline has gone from being a field of research pursued by a core group of pioneering specialists to a multidisciplinary area. Part of an R&D working team, computational chemistry technicians are dedicated to developing new computational methodologies, designing possible active compounds supporting the work of drug and new material discovery programmes, analysing the data obtained and finding and creating databases of small molecules, protein structures and ligand libraries. It is important for them to possess specialised knowledge, but above all, first-rate intellectual skills and experience in research projects are fundamental.


  • Participate in the design and development of statistical tools and new data analysis methods, obtaining information about chemical, biological and pharmacological structures in support of the discovery and optimisation of drugs, new materials and other compounds of interest.
  • Develop computer programmes to study data related to molecules and reactions, working closely with synthesis experts, pharmacologists, crystallographers and other professionals.
  • Monitor and assess new computational technologies and keep in touch with the scientific community and academic institutions.
  • Interact with other technicians to resolve chemical problems including target validation, energy distribution, reaction mechanisms and molecular dynamics.
  • Help coordinate and monitor external and internal projects and institutional collaborations.
  • Design and maintain databases and search international databases.
  • Write articles for magazines in the sector, take part in national and international meetings and congresses and prepare methodologies for other technicians in the department.

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Centre per al desenvolupament professional Porta22

Barcelona Treball (Porta22)
Llacuna, 156-162, 08018 Barcelona

Monday to Friday from 9 to 18 h

Generalitat de Catalunya
Unió Europea FEDER
Unió Europea FSE