New FCT Project Awarded

TS-RDB – a web portal to store and analyse Transition State information obtained from quantum chemical calculations.

BioSIM was awarded 250k € for a new project supported by Fundação para a Ciência e Tecnologia (Compete2020).

In this project, it is proposed to develop a web-portal called TSDB (Transition State DataBase). It will offer the most comprehensive and open-access information pertaining to transitions states information obtained by quantum mechanics calculation from a wide range of scientific disciplines, including organic chemistry, inorganic chemistry, enzymology, among others. This information will be logically organised and available for computational analyses, providing a key resource for the identification, classification and comparative analysis of TS structures.
The TSDB portal will also offer tools that can be used to: i) provide initial geometries for new TS structures, ii) predict chemical routes and, iii) develop transition-state analogs as new potent enzymatic inhibitors.
All of these features will be supported by the collaboration of the Universities of Porto and Minho that have all the expertise and knowledge required to complete all the milestones of this project.