Irina Moreira


My goal is to consolidate myself as a leading expert in my core research area (the interface between Computer Sciences and Structural Biology) merging chemistry, bioinformatics, biophysics and data-mining to develop and implement novel approaches and address emerging biological questions that cannot be tackled with traditional approaches alone.

Machine-learning; deep-learning; statistics; data-science; computer science; genomics; cancer; mutagenesis; drug design and discovery; computational chemistry; structural biology; bioinformatics; biophysics; molecular modeling; GPCR/G-protein interactions; GPCR/Arrestin interactions; protein-protein interactions; protein-ligand interactions; protein-DNA interactions; molecular docking; computational mutagenesis; structure prediction; virtual-screening; homology modeling; molecular dynamic simulations; binding free energy calculations; MM-PBSA; TI; protein-protein interfacial evolution.



2008: PhD in Chemistry, Science Faculty, Oporto University, Portugal.

2003: Grad. Diploma in Biochemistry, Science Faculty, Oporto University, Portugal.


2020 [expected]: PhD in Computer Science (currently enrolled in the 1stcurricular year), Oporto University, Portugal.

2019 [expected]: Master in Mathematical Engineering (102 out of 120 ECTs concluded), Oporto University, Portugal.


2015-present: Group Leader (Assistant Professor level) of the Data Driven Molecular Design Lab at Center for Neuroscience and Cell Biology (CNC), University of Coimbra, Portugal; position awarded under the highly competitive international programme FCT– Investigator for outstanding researchers.

2016-2018: Sabbatical leave at Utrecht University, Netherlands, in A. Bonvin’s Lab, under a H2020 Marie Skłodowska-Curie Fellowship (vide infra).

2009-2014: Associate Researcher (Assistant Professor level), Science Faculty, Oporto University, Portugal; position awarded under FCT1’s international programme “Investigator Ciência 2008” for attracting excellent researchers to Portugal.

2007-2009: Postdoctoral Researcher at Weill Cornell Medical College, NYC, USA; Supervisor: Harel Weinstein (USA).


2016-2018: H2020 – Marie Sklodowska-Curie Individual Fellowship(MSCA-IF(EF)). [].

2015: FCT1 Individual Postdoctoral Fellowship; Declined in favour of the FCT– Investigator position.

2003-2007: FCT1 Individual PhD Fellowship; To support the PhD in Chemistry at Oporto University.


2018-2021: “Cancer Research Advancement through Deep Learning”; Agency: FCT1; Role: Principal Investigator.

2015-2020: “Molecular mechanisms in signaling selectivity of GPCRs”; Agency: FCT1 – IF/00578/2014; Role: Principal Investigator.

2016-2020: “Early Detection, neuromodelation and advanced therapies to brain disorders”; Agency: Centro2020, Institutional driven project; Role: Task Leader.

2013-2015: “In silico design of semi i-synthetic functional mimics of glutathione peroxidase: from the rational choice of the organochalcogen to its bioincorporation in protein scaffols”; Agency: Progetti de Ricerca di Ateneo (CPDA127392/12); University of Padova; Role: Team member.

2012-2015: “Re(I)/99mTc(I) complexes containing L-arginine derivatives as substrates or inhibitors of Nitric Oxide Synthase: A structure-activity study”; Agency: FCT1; Role: Team member.


2018-2019: “Conformational dynamics, assembly and inhibition of GPCR oligomers” – 2017174234; Budget: 20.000.000 CPU hours; Agency: PRACE; Role: Team-member.    

2017-2018: “Structural and dynamic understanding of the ghrelin receptor function on memory and learning: a computational perspective” – NWO16425; Budget: 4.000.000 CPU hours; Agency: Surfsara, Netherlands; Role: Co-Principal investigator.    

2015-2017: “Target-specific delivery of radioactivity to cancer cells by virus-like particles”; Budget: 700.000 CPU hours; Agency: Icahn School of Medicine at Mount Sinai; Role: Task leader.

2015-2016: “Biased agonism in the dopamine receptor” – ISCRA A BiaDop HP10CIQNJW; Budget: 200.000 CPU hours; Agency: CINECA, Italy; Role: Team member.

2014-2015: “In silico design of enzymatic anti-oxidant systems 2”; Budget: 90.000 CPU hours; Agency: CINECA- IDEAS 2, Italy; Role: Team member.

2013-2014: “In silico design of semi i-synthetic functional mimics of glutathione peroxidase: from the rational choice of the organochalcogen to its bioincorporation in protein scaffols”; Budget: 110.000 CPU hours; Agency: CINECA – IDEAS, Italy; Role: Team member.


2008: Luso-American Foundation Network Grant (FLAD) – To support research at an American University.

2003: Eng. António de Almeida’s Prize – For the top-ranking student in the Biochemistry Degree.

1998: Excellence Prize – For the top-ranking student in the Secondary School.


2014: Committee for Professional Opportunities for Women Travel Award – Biophysical  Society Meeting, San Francisco, USA.

2006: MGMS Registration Fellowship – Quantum Pharmacology – 30 years on, Oxford, UK.

2006: NBCR Summer Institute Travel and Registration Fellowship – NBCR Summer Institute: Cyberinfrastructure & Multiscale Modeling Approaches”, La Jolla, California.

2006: Marie Curie Travel and Registration Fellowship – CCP5 and Marie Curie Actions: Methods in Molecular Simulation Summer School 2006”, University of Cardiff, Wales.

2006: Italian Physical Society Scholarship – International School of Physics “E. Fermi”, “Protein Folding and Drug Design”, Varenna, Italy.

2006: EMBO Fellowship – “Biomolecular simulation: an EMBO course”, Paris, France.


Graduate programs

2017&2019: Head Lecturer, Computational Biochemistry course of the BEB PhD programme at CNC, Portugal.

Master programs

2018: Professor, Computational Analysis of Proteomes and Genomes Class of Biostatistics and Bioinformatics applied to Health Master Program, Polytechnic Institute of Porto, Portugal.

2015-present: Invited lecturer, Cell Regulation Class of the Cellular Molecular Biology/Neurasmus Joint Master Program, University of Coimbra, Portugal.

2010-2013: Invited lecturer, Biochemistry Class of the Biotechnology Master Degree, Science Faculty and Polytechnic Institute of Porto, Portugal.

2010-2011: Professor, Bioinformatics Course, Oporto University, Portugal.

2010: Lecturer at the European Master in Theoretical Chemistry and Computational Modelling, Oporto University, Portugal.

Undergraduate programs

2010-2011: Professor, Computational Biological Chemistry Course, Oporto University, Portugal.


2018: Lecturer at Infection workshop, CNC, Coimbra, Portugal.

2015-2017: Lecturer at the annual Summer School in Computational Biology, Coimbra, Portugal.

2016: Lecturer at R: Hands-ON Workshop, CNC, Coimbra, Portugal.

2006-2014: Various teaching activities to promote computational chemistry for Secondary School.


2013-present: Organizing committed of EJIBCE – “Encounter of Young investigators in Computational and Structural Biology”, Portugal (organization of 4 out the 5 editions).

2016-present: Scientific Committee of MOL2NET, International Conference of Multidisciplinary Sciences.


2017-present: Guest Editor, Molecules issue: “GPCR Mechanism and Drug Design”.

2017-2018: Guest Editor, Current Topics of Medicinal Chemistry issue: “Modulation of Protein-protein Interactions for Development of Effective Therapeutics – from a Joint Perspective of Experiment and Computation”.

WS = Web-of-Science; GS = Google Scholar; FCT = Portuguese Science Foundation