Christmas Celebrations 2018

At the Christmas party of the Data-Driven Molecular Design, most of the co-workers of our CNC lab were present, and we made a nice picture. From left to right: Carlos Barreto, António Gomes, Manuel Pires, Irina Moreira, Agostinho Lemos, Rita Melo, Joana Mourão, Pedro Filipe, Xavier Pinho and Ana Teresa Gaspar.

New Venue in UC Biotech – Cantanhede

We just moved to UC-Biotech, a research centre in Cantanhede, located in the Biocant Park. You can now find us in UC – Biotech Parque Tecnológico de Cantanhede, Núcleo 04, Lote B, Cantanhede, Portugal.

Postdoctoral positions available

The Data Driven Molecular Design Group is opening two new positions for talented Postdoctoral Fellows, both starting in Q4 2018. The work will be developed at the Center for Neuroscience and Cell Biology – CNC (Coimbra) and the Center for Nuclear Sciences and Technologies – Instituto Superior Técnico C2TN-IST (Lisbon), Portugal. Our research focuses on

20 million CPU hours by PRACE Research Infrastructure within a collaboration with Nicolas Floquet’ Lab

We have been granted 20 million CPU hours by PRACE (Team members) within a collaboration with Floquet’s lab on Molecular Simulation to analyze conformational dynamics, assembly and inhibition of GPCR oligomers. The mission of PRACE (Partnership for Advanced Computing in Europe) is to enable high-impact scientific discovery and engineering research and development across all disciplines

Our paper on IJMS has reached more than 2000 views

Our paper, “A Machine Learning Approach for Hot-Spot Detection at Protein-Protein Interfaces”, by Rita Melo et al., featuring a novel way to spot Hot-Spots using Machine Learning just reached 2000 views. Understanding protein-protein interactions is a key challenge in biochemistry. In this work, published in the International Journal of Molecular Sciences, we described a more

4 million CPU hours by SURFsara HPC within a collaboration with Bonvin’s Lab

We have been granted 4 million CPU hours by SURFsara HPC within a collaboration with Bonvin’s lab on Molecular Simulation to understand crucial mechanistic features of GPCRs. SURFsara is an High Performance Computing & data infrastructure for science and industry that creates a bridge between research and advanced ICT.

We are editing a Special Issue “GPCR Mechanism and Drug Design” for Molecules

This Special Issue aims to collect new reports and insights from computational and experimental researchers on specific problems of great significance in GPCR signaling. The fundamental concept of “functional selectivity” or “ligand bias”, e.g., the molecular mechanisms for selectivity for different pathways and the design of new drugs targeting these pathways, is of enormous interest

Older News

10-02-2018: Our group’ name was changed to DDMD to better fit the current research projects.

25-01-2018: We have an open position for a postdoctoral fellow.

18-12-2017: Carlos, a master student at the lab, won a 7 weeks fellowship to Utrecht under the HPC program.

12-12-2017: We are editing a Special Issue “Modulation of protein-protein Interactions for Development of Effective Therapeutics – from a Joint Perspective of Experiment and Computation” for Current Topics of Medicinal Chemistry.

12-12-2017: The EJIBCE meeting is this year associated to the MOL2NET-03 International Conference Series on Multidisciplinary Sciences.

02-11-2017: A new chapter was accepted at Encyclopedia of Analytical Chemistry: “Computational tools for the structural characterization of proteins and their complexes from sequence-evolutionary data”

01-11-2017: EJIBCE2017 registration is now open.

02-10-2017: A new chapter was just published at Neuromethods.

19-09-2017: A new position for a researcher to join the group is open.

18-09-2017: We welcome Pedro Filipe, a new student in the lab.

15-09-2017: Antonio and Jose just defended their Master thesis, achieving a score of 20 out 20. Congratulations!

11-09-2017: We welcome Nicia Ferreira, a new Ph.D co-supervised in the lab.

06-09-2017: Check new Methods in Cell Biology chapter on GPCRs.

23-9-2017: Check a new paper describing HADDOCK performance in the D3R Grand Challenge 2 published at J Comput Aided Mol Des .

17-08-2017: Check our new Scientific Reports article describing SpotOn, a web server to identify and classify interfacial residues as Hot-Spots (HS) and Null-Spots (NS).

17-08-2017: Beatriz Bueschbell, a Trainee from Bonn University will join the lab on September 4th.

17-07-2017: The first paper by two master student’s, Antonio and Jose, is already online. Free available until September 9th in the link above.

09-06-2017: Applications to the 2017 Summer School in Computational Biology are now open.

06-04-2017: Our paper on IJMS is on the top 10% of all research outputs ever tracked by Altmetric.

01-03-2017: A new master student joined the lab.

01-03-2017: A new rotation student joined the lab.

27-12-2016: Our latest paper on IJMS has reached more than 500 views.

23-12-2016: Irina Moreira was selected to an oral presentation at Biophysical Society Meeting 2017.

21-12-2016: Jose Almeida was selected to an oral presentation at EJIBCE 2016.

18-07-2016: Three new collaborative papers were published recently.

01-07-2016: A new graduate student joined the lab.

07-06-2016: Two new masters students joined the lab.

27-11-2015: We have a new position for a researcher to joint the group.

30-10-2015: The third edition of EJIBCE will be held at Coimbra on December 18th.

07-10-2015: Giulia Morra, Irina Moreira and Ozge Sensoy were granted 1.100.000 CPU hours at CINECA by the ISCRA programme.

06-10-2015: IS moreira presented “Structural/energetic analysis of protein-based interactions: highlighting the electrostatics contribution” at the workshop: Multiple Faces of Biomolecular Electrostatics, USA, October, 12th-16th 2015.

08-09-2015: IS Moreira presented “Insights into the plasticity and adaptability of protein-protein interfaces” at the 25 th Intl. BIOMOS Symposium on Biomolecular Simulation, Ausserberg, September, 9th-11th 2015.

01-07-2015:  2015 Summer School in Computational Biology was held at Coimbra (Portugal), September 2-11, 2015. Check the link for more informations:

29-05-2015: Our recent review: “The role of water occlusion for the definition of a protein binding hot-spot” within the special issue “Protein Interfaces as targets in drug discovery” at CTMC is already online.

06-04-2015: We have recently published the paper of the new server to detect Hot-Spots at Protein-Protein and Protein-Nucleic Acid complexes. Please check:

04-04-2015: An experimental collaborative paper was accepted at Chemical Biology and Drug Design Journal.