ERC Advanced Grant · 2024
Quantum Chemical Exploration of Reaction Networks: From Origins of Life to De Novo Enzyme Design
Gaining comprehensive insights into chemical and biochemical reaction networks is crucial for understanding and controlling molecular and catalytic processes; however, unraveling their intricate mechanisms remains a key challenge. QCexplore will provide a generally applicable solution to this challenge by developing an unbiased quantum-chemical reaction network exploration method and a highly efficient, fully automated open-source software framework. The starting point for these developments is our proof-of-concept approach of a computational hyperreactor introduced in 2024. By integrating reactivity-enhancing concepts – such as external acceleration of system components and elevation of…
From the public funding record at EU CORDIS. Describes the funded project, not the reviews below.