Cover image: “The COMP Awards Coordinators Zoe Cournia and Rob Paton with the winners of the Open-Eye Outstanding Junior Faculty COMP award at the ACS Spring 2024 Meeting.”
Many EuChemS Members attended the American Chemical Society (ACS) Spring 2024 Meeting that took place in New Orleans 17-21 March. I am a member of the Association of Greek Chemists and a delegate of the EuChemS Division of Computational and Theoretical Chemistry (DCTC), while I also serve as an Executive Editor at the Journal of Chemical Information and Modelling of the ACS Publications and a member of the Computers in Chemistry (COMP) ACS Division, which brings together scientists who are interested in artificial intelligence, experimental design, and molecular modelling in all fields of Chemistry. As a member of the COMP leadership team, I have coordinated the COMP Awards together with Dr. Rob Paton since 2023. At the ACS Spring 2024 Meeting, we presented the Chemical Computing Group Graduate Student Travel award, the NVIDIA GPU award, the Wiley Computers in Chemistry Outstanding Postdoc award, and the Open-Eye Outstanding Junior Faculty award to students, postdocs and faculty that have made outstanding contributions to computational chemistry, during dedicated oral and poster sessions and including a career panel. During the ACS Spring 2024, I was also invited to speak at the Symposium “Modelling Molecular Recognition: the present and future of protein-membrane and protein-nucleic acid interactions”. Recent advances in computer resources and method development have provided powerful tools in modelling molecular recognition, which deepen our fundamental understanding in ligand binding and improve efficiency and accuracy of computer-aided drug discovery. These advances, together with experimental collaboration and database expansion, are bringing innovations in drug development by allowing rigorous theories and methods for computing ligand-receptor binding entropy and enthalpy, and understanding binding specificity and affinity. The symposium brought together experts in this field to celebrate the achievements of modelling molecular recognition. In my talk, entitled “Predicting protein-ligand, protein-protein and protein-membrane interactions using molecular simulations and machine learning”, I discussed developments and applications of free energy calculations and machine learning that are important in the context of protein-protein dimerization and membrane-protein interactions as alternative strategies to drug discovery.
The ACS Spring 2024 Meeting offered the opportunity to connect EuChemS and ACS members and follow the latest scientific and technological advancements in all areas of Chemistry. New advancements in science & technology can only be realized with a strong commitment from the global scientific community to collaborate; the biggest value of the meeting is that we learned from one another by exchanging valuable viewpoints and knowledge and advance our aim for cooperation in the areas of technology, science, capacity building, multilateral partnerships, open data and accountability. We look forward to welcoming ACS members at the 9th EuChemS Chemistry Congress in Dublin!