Research group
High Performance Computing in Molecular Modelling
Position
Research Lab 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 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.
Representative Publications
PLP-dependent enzymes as important biocatalysts for the pharmaceutical, chemical and food industries: a structural and mechanistic perspective
10.1039/c9cy01210a
Formation of Unstable and very Reactive Chemical Species Catalyzed by Metalloenzymes: A Mechanistic Overview
10.3390/molecules24132462
Computational Studies Devoted to the Catalytic Mechanism of Threonine Aldolase, a Critical Enzyme in the Pharmaceutical Industry to Synthesize β-Hydroxy-α-amino Acids
10.1021/acscatal.1c05567
Cover Feature: The Catalytic Mechanism of Pdx2 Glutaminase Driven by a Cys‐His‐Glu Triad: A Computational Study (ChemBioChem 9/2022)
10.1002/cbic.202200024
The critical role of Asp206 stabilizing residues on the catalytic mechanism of the Ideonella sakaiensis PETase
10.1039/D1CY02271G
Modulation of the functional interfaces between retroviral intasomes and the human nucleosome
10.1128/mbio.01083-23
TargIDe: a machine -learning workflow for target identification of molecules with antibiofilm activity against Pseudomonas aeruginosa
10.1007/s10822-023-00505-5
