ResearchID: A-5062-2008
ORCID: 0000-0002-6560-5284
Scopus: 35300847400
Publons: 1358277

Group Leader

Sergio F. Sousa is a Computational Chemist specialized in Computational Enzymatic Catalysis (QM/MM), Docking and Virtual Screening, with over 1 2 years of experience after his PhD, 67 publications in ISI Web of Science journals (+ 9 book chapters + 14 Proceedings)  and over 2000 citations in the field.

He was awarded the Prémio de Estímulo à Investigação Gulbenkian 2009 for a Project entitled “Anti-target Docking: The Other Side of the Mirror”. He was also the Principal researcher in two projects focusing on the development of computational drug design methods: (1) “An innovative method to calculate drug-receptor binding free energies “PTDC/QUI-QUI/100372/2008”; (2) “Consensus Scoring – An Innovative Method to Find Leads for the Pharmaceutical Industry” (EXPL/QEQ-COM/1125/2013).

He was also awarded an FCT starting grant (IF2014), with a career project focusing on the development and application of computational tools for biocatalysis, drug design, and discovery, in the interface between theory and experiment.

He is a member of the editorial board of four peer-reviewed journals and is presently guest editing 4 special issues: (1) Structure and Function of Metalloenzymes (Molecules); (2) The Application of Quantum Mechanics in the Reactivity of Molecules (Applied Sciences); (3) Biofilm Control (Molecules); (4) The Chemistry of Biofilms and Their Inhibitors (Frontiers in Chemistry).

Main Publications:

Application of Quantum Mechanics/Molecular Mechanics Methods in the Study of Enzymatic Reaction Mechanisms
Sergio F. Sousa, Antonio J. M. Ribeiro, Natercia F. Bras, Nuno M. F. S. A. Cerqueira, Pedro A. Fernandes, Maria Joao Ramos
Wiley Interdisciplinary Reviews: Computational Molecular Science, Vol. 7, e1281, (2017)


Protein-ligand docking in the new millennium – A Retrospective of 10 years in the field
Sergio F. Sousa, Antonio J Ribeiro, João TS Coimbra, Rui PP Neves, Silvia A Martins, Hary NS Moorthy , Pedro A. Fernandes, Maria João Ramos
Current Medicinal Chemistry, Vol. 20 pp. 2296-314, (2013)


Protein-Ligand Docking: Current Status and Future Challenges
Sérgio F. Sousa, Pedro A. Fernandes, Maria João Ramos
Proteins, Structure, Function and Bioinformatics, Vol. 65, pp. 15-26, (2006).

Full list of Publications: