Meeting photos

Thank you for your presence and we hope to see you all next year!

Registration

Registration is now closed.

Book of Abstracts

Please download the Book of Abstracts here.

Topics and Program

Keynote sessions:

• Computational Methods to Capture pH Effects in Biomolecules — Miguel Machuqueiro, Faculdade de Ciências da Universidade de Lisboa
• On the Use of Molecular Simulation in Product Engineering — Pedro Nuno Simões, Universidade de Coimbra
• Computational Strategies in applied Molecular Recognition for Affinity Purification, Biomaterials and Drug Discovery — Arménio Barbosa, Faculdade de Ciências e Tecnologia da Universidade NOVA de Lisboa

Full program:

• 08:30 - 09:30 – Registration
• 09:30 - 09:45 – (O1) Fábio Martins — Molecular insights into HIV-1 Intasome-Human Nucleosome Interactions
• 09:45 - 10:00 – (O2) João Boazinha — Hybrid AI / Physics-based modelling of Human Voltage-gated Sodium Channels for the Development of Isoform Specific Drug Design
• 10:00 - 11:00 – (K1) Miguel Machuqueiro — Computational Methods to Capture pH Effects in Biomolecules
• 11:00 - 11:30 – Coffee Break + Poster Session
• 11:30 - 11:45 – (O3) Ana Amorim — GPCR target discovery via multiclass activity mapping with GPCR-A17 MAAP
• 11:45 - 12:00 – (O4) Dmitrij Gritsok — Benchmarking Deep Learning Models for Viral Protein Assembly: A Comparative Case Study of the Monkeypox Envelope Protein A29L
• 12:00 - 12:15 – (O5) Constança Ilunga — Design and characterization of MHETase mutants for improved activity and solubility in PET degradation
• 12:15 - 12:30 – Poster session
• 12:30 - 14:00 – Lunch
• 14:00 - 15:00 – (K2) Pedro Simões — On the Use of Molecular Simulation in Product Engineering
• 15:00 - 15:15 – (O6) André Gomes — From Chemistry to Code: Automating QM Workflows for Solubility Prediction
• 15:15 - 15:30 – (O7) Ana Figueiredo — Computational Model of Phosphatidylinositol Protonation in Membranes
• 15:30 - 16:00 – Coffee Break + Poster Session
• 16:00 - 17:00 – (K3) Arménio Barbosa — Computational Strategies in applied Molecular Recognition for Affinity Purification, Biomaterials and Drug Discovery
• 17:00 - 17:15 – (O8) João Vitorino — Studying Protonation-Driven Dynamics in Class A GPCR Activation Mechanism Through Enhanced Sampling
• 17:15 - 17:30 – (O9) Sara Ferreira — Tied Up in Function: The Role of the Knot in UCH-L1 Activity
• 17:30 – Closing Session

Keynote Speakers

Miguel Machuqueiro

Assistant Professor in Computational Biochemistry at the Faculty of Sciences, University of Lisbon (Ciências@ULisboa), member of the executive board of BioISI and leader of the Computational Biophysics Lab. His expertise spans biomolecular simulation, constant-pH MD, membrane biophysics and electrostatics and participates in multiple cross-border collaborations and initiatives that promote the internationalization of Portuguese science. In 2023 and 2025, he received the Ciências@ULisboa Scientific Merit Award in Chemical Sciences & Technologies and in 2025, he was awarded the UL/CGD Scientífic Award in Biology, Biologic Eng., Biochemistry, and Biotechnology.

Pedro Simões

Pedro Nuno Simões (PNS) obtained his Ph.D. in Chemical Engineering from the University of Coimbra (UC) in 2001 and in recent years his research has focused on the application of advanced molecular modeling and simulation techniques, supported by high-performance computing (HPC), as a strategic means to advance fundamental knowledge in Chemical Product Engineering. He successfully secured funding for the establishment of an HPC facility at the Research Center of the Department of Chemical Engineering (CERES) at UC and has participated in several interdisciplinary R&D projects across diverse areas of Chemical and Biological Engineering and Materials Science. Within the Department of Chemical Engineering, PNS has held several management positions, including Vice-Director of the Department and Vice-Director of the former DEQ Research Center (CIEPQPF) and has served as Coordinator of the Doctoral Program in Chemical Engineering at UC since 2019.

Arménio Barbosa

Assistant Professor in Biochemistry and Biophysics at the NOVA School of Science and Technology, NOVA University Lisbon, and a researcher at UCIBIO and i4HB. His expertise involves modelling and simulation of small molecules and biomolecules applied to biotechnology research, using molecular modeling tools to develop ligands for biopharmaceuticals purification, study protein-based materials, dynamic behavior of biomolecules and drug discovery.

Location

The 2025 3D-BioInfo-PT Annual Meeting will take place at Faculty of Science and Tecnology at University of Coimbra.

Calçada Martim de Freitas
3000-456 Coimbra
Portugal

GPS coordinates

Latitude: 40° 12’ 25.2” (40.207 N)
Longitude: -8° 25’ 19.2” (-8.422 W)

How to get there?

The access to FCTUC-DCV is quick and easy , particularly for those who arrive at Coimbra-A train station. From there, one can walk or use the public transportation available. Taxis or on demand services, such as Uber, are also available.

Bus

Municipal Urban Transport Services of Coimbra (SMTUC):

• from the Bus Terminal: Line 5 or 28
• from the Coimbra-A: Line 103

Taxi

• Praça de Táxis
• Politáxis Coimbra

Local Organization Team

• Irina Moreira
• Nícia Ferreira
• Sérgio Sousa
• Francisco Fernandes
• Beatriz Caniceiro
• Ana Amorim
• Urszula Orzeł
• Luana Afonso
• Raquel Gouveia

Partners