Sérgio Sousa ResearchID: A-5062-2008
ORCID: 0000-0002-6560-5284
Scopus: 35300847400
Publons: 1358277
Google Scholar: here



Group Leader

Sergio F. Sousa is a Computational (Bio)chemist specialized in Computational Enzymatic Catalysis (QM/MM), Docking, Virtual Screening, and Molecular Dynamics Simulations, with 150 publications in ISI Web of Science/Scopus journals (+ 11 book chapters + 14 Proceedings) and over 4600 citations in the field. He has supervised 7 PhD students as supervisor/co-supervisor, > 13 M.Sc students, and > 15 undergraduates. Presently, he is the supervisor or co-supervisor of 8 Ph.D. students and 6 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 reviewed articles for 57 different journals (total of 245 confirmed reviews in publons, including 166 revisions just in 2019-2021) and acted as handling editor for 43 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), Science Fund of the Republic of Serbia (Serbia), Austrian Science Fund (Austria), FRA2022 (Italy), Slovak Research and Development Agency (Slovakia), and European Union.

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.

In 2022, he was listed among the world’s top 2% most cited researchers by the Stanford University Ranking


Present PhD Students:

  1. Fábio Martins (2021-)
  2. Sofia Sousa (2022-)
  3. Jorge Gabriel Oliveira (2022-)
  4. Duangnapa Kiriwan (2023-)
  5. Airam Roggero (2023-)
  6. João Boazinha (2023-)
  7. Mariana de Sousa (2023-)
  8. João P. B. Silva (2023-)

Former PhD Students:

  1. Henrique Fernandes (concluded 2021)
  2. Carla S. Teixeira (concluded 2021)
  3. Juliana F. Rocha (concluded 2023)
  4. André F. Pina (concluded 2024)
  5. Susana F. Fernandes (concluded 2024)
  6. Vanda Peixoto (concluded 2024)
  7. Tatiana F. Vieira (concluded 2024)

Visiting PhD Students:

  1. Cátia Santos-Pereira (CEB, Univ Minho) (2019-2021)
  2. Andreia Veloso (UTAD) (2019, 2022)
  3. Carlos Seiti-Shiraishi (CIMO, IPB; Univ Vigo) (2022, 2024)
  4. Cláudia Novais (CIMO, IPB; Univ Salamanca) (2022)
  5. Ana Furtado (LAQV, UNova) (2022)
  6. David Ferreiro (Univ Vigo, Spain) (2022)
  7. Andreia Machado (UCIBIO, CESPU) (2023)
  8. Miguel Leitão (LEPABE, FEUP) (2024)
  9. João Paquete (UCIBIO, UNova) (2023-2024)
  10. João N. D. Gonçalves (Univ Minho) (2024)

Present MSc Students:

  1. Rodrigo Andrade (2020-)
  2. Isabelly Annuciato (2023-)
  3. Filipe Rocha (2023-)
  4. Rafael Vieira (2023-)
  5. Clara Cerqueira (2023-)
  6. Mariana Fernandes (2023-)

Former MSc Students at BioSIM:

  1. Paula Juric (2018)
  2. Rita Magalhães (2019)
  3. Fábio Martins (2020)
  4. Sara Pereira (2021)
  5. Jorge Cunha (2021)
  6. Maria Araújo (2023)
  7. Renato Soares (2023)
  8. Tiago Oliveira (2023)

Main Publications:

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
IF: 13.5

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
IF: 14.3

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
IF: 12.4

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
IF: 16.8


Full list of Publications: