RDB-TS: A reaction database for transition state information from quantum chemical calculations.

Project funded by Fundação para a Ciência e a Tecnologia, I.P. (FCT) (Concurso para Financiamento de Projetos de Investigação Científica e Desenvolvimento Tecnológico em Todos os Domínios Ci), grant PTDC/QUI-QFI/31689/2017. Funded amount: EUR 34,953.70, as stated by the source. Runs 2018-07-01 to 2022-06-30. Keywords: Transition States, Advanced Computational Sciences, Computational chemistry, Vector and Parallel Computing, Exact sciences. Source: OpenAIRE Graph, from the funder's project data (collected by OpenAIRE on 2026-07-23); national funding data, not CORDIS. Abstract given by the source: This project aims to develop a Reaction DataBase with Transition State (TS) information of molecular structures from quantum chemical calculations (RDB-TS), to be remotely accessed through a web portal. The RDB-TS portal will offer the most comprehensive and open-access information with TS data obtained by quantum mechanics calculations, covering a wide range of scientific disciplines, including organic and inorganic chemistry, enzymology and materials science, among many others. This information will be logically organized and available for computational analyses, providing key resources for the identification, classification and comparative analysis of TS structures. A set of services will also be developed based on the data stored in the RDB-TS, targeting experimentalist or computational chemists, or biochemists. These include: - a guide tool to aid experimentalists in the synthesis of new compounds, by predicting the reactivity of chemical reactions and by designing new chemical routes; - new tools to aid the design of new drugs based on TS analogues; - new tools to generate starting guesses for new TS structures based on stored similar structures, decreasing the computational time that is often spent by computational chemists in these tasks. ***Objectives & Milestones*** - To deploy a parallel computing infrastructure to test, validate and provide advanced services with efficient and sustainable software. - To provide a global resource for the progress of research and education in chemistry and biology by organizing, integrating, and disseminating TS information. - To provide worldwide leadership in the representation of TS structures via quantum chemical calculations, a pioneer resource that is by, for, and of the community: a comprehensive and integrated view of TS data, in an accurate and timely manner. - To turn Portugal and the North Region a landmark in computational quantum chemistry and potentiate its development. - To work with scientific journal [shortened; the full text is on the OpenAIRE page]

Original source.

Source: OpenAIRE Graph: projects of national funders, OpenAIRE, from the project data of Fundação para a Ciência e a Tecnologia, I.P. (FCT). Retrieved 2026-10-28. Licence: Creative Commons Attribution 4.0 (OpenAIRE Graph). Selected metadata, adapted presentation; the publisher's record is authoritative. No endorsement by the source is implied. Licence: Creative Commons Attribution 4.0 (CC BY 4.0).

AI-assisted summary: The RDB-TS project, funded by FCT with EUR 34,953.70, aims to create a Reaction DataBase for transition state information from quantum chemical calculations, accessible via a web portal. It runs from July 1, 2018, to June 30, 2022. Suggested technology pillar: simulation. Generated by AI from the public source text; it may contain errors and the original source is authoritative.