Sergio F. Sousa is a Computational (Bio)chemist specialized in Computational Enzymatic Catalysis (QM/MM), Docking, Virtual Screening, and Molecular Dynamics Simulations, with 90 publications in ISI Web of Science/Scopus journals (+ 11 book chapters + 14 Proceedings) and over 2900 citations in the field. He is the supervisor or co-supervisor of 8 Ph.D. students and 4 M.Sc. Students.
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 participated in 9 other projects as team member.
He was also awarded an FCT starting grant (IF2014), with a career project focusing on the development and application of computational tools for drug design and discovery, in the interface between theory and experiment.Recently, he was awarded a very competitive FCT CEEC Individual Research Grant (CEEC2020), for a career project focusing on the development of biocatalysts for industrial applications.
He is a member of the editorial board of four peer-reviewed journals and is presently guest editing several 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); (5) Enzymes as Biocatalysts: Current Research Trends and Applications (International Journal of Molecular Sciences); (6) Cutting-Edge Computational Biochemistry in Europe (Molecules); (7) Modeling and Simulation of Enzymatic Catalysis (Processes); (8) Virtual Screening in Chemical Biology (Molecules).
He reviewed articles for 57 different journals (total of 202 confirmed reviews in publons, including 123 revisions just in 2019-2021) and acted as handling editor for 34 articles (source publons). He also participated as an evaluator in project calls for National Science Foundation (USA), Agence Nationale de la Recherche (France), Agencia Nacional de Promoción de la Investigación, el Desarrollo Tecnológico y la Innovación (Argentina), National Science Centre (Poland) and Science Fund of the Republic of Serbia (Serbia).
He currently leads the BioSIM research group at the Faculty of Medicine, University of Porto, a group that aims to bridge the gap between theory and experiment by applying and developing state-of-the-art computational tools focusing on Enzymatic Catalysis and Drug Discovery.
LegionellaDB – A Database on Legionella Outbreaks
Gonçalves I. S., Fernandes H. S., Melo A., Sousa S. F., Simões L. C., Simões M.
Trends in Microbiology (2021)
Note | DOI: 10.1016/j.tim.2021.01.015
The Biofilms Structural Database
Magalhaes R.P., Vieira T.F., Fernandes H.S., Melo A., Simoes M., and Sousa S.F.
Trends in Biotechnology 38 (9) pp.937-940 (2020)
Note | DOI: 10.1016/j.tibtech.2020.04.002
Activation Free Energy, Substrate Binding Free Energy, and Enzyme Efficiency Fall in a Very Narrow Range of Values for Most Enzymes
Sousa S.F., Calixto A.R., Ferreira P., Ramos M.J., Lim C., and Fernandes P.A.
ACS Catalysis 10 (15) pp.8444-8453 (2020)
Article | DOI: 10.1021/acscatal.0c01947
Application of quantum mechanics/molecular mechanics methods in the study of enzymatic reaction mechanisms
Sousa S.F., Ribeiro A.J.M., Neves R.P.P., Bras N.F., Cerqueira N.M.F.S.A., Fernandes P.A., and Ramos M.J.
Wiley Interdisciplinary Reviews: Computational Molecular Science 7 (2) (2017)
Review | DOI: 10.1002/wcms.1281