Irina Sousa Moreira

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Researcher

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Information about journal articles, updated at 05-12-2021, from platform CIÊNCIAVITAE.

In Silico End-to-End Protein–Ligand Interaction Characterization Pipeline: The Case of SARS-CoV-2

Moreira, Irina S, ACS Synthetic Biology. 2021. http://dx.doi.org/10.1021/acssynbio.1c00368 . 10.1021/acssynbio.1c00368 . ACS Synthetic Biology

Decoding Partner Specificity of Opioid Receptor Family

Moreira, Irina S, Frontiers in Molecular Biosciences. 8. 2021. http://dx.doi.org/10.3389/fmolb.2021.715215 . 10.3389/fmolb.2021.715215 . Frontiers in Molecular Biosciences

SicknessMiner: a deep-learning-driven text-mining tool to abridge disease-disease associations

Moreira, Irina S, BMC Bioinformatics. 1. 22. 2021. http://dx.doi.org/10.1186/s12859-021-04397-w . 10.1186/s12859-021-04397-w . BMC Bioinformatics

The Treasury Chest of Text Mining: Piling Available Resources for Powerful Biomedical Text Mining

Nícia Rosário-Ferreira; Catarina Marques-Pereira; Manuel Pires; Daniel Ramalhão; Nádia Pereira; Victor Guimarães; Vítor Santos Costa; Irina Sousa Moreira, BioChem. 60 - 80. 2. 1. 2021. https://doi.org/10.3390/biochem1020007 . 10.3390/biochem1020007 . BioChem

Integrated in Silico and Experimental Approach towards the Design of a Novel Recombinant Protein Containing an Anti-HER2 scFv

Joana Santos; Miguel Cardoso; Irina S. Moreira; João Gonçalves; João D. G. Correia; Sandra Cabo Verde; Rita Melo, International Journal of Molecular Sciences. 3547 - 3547. 7. 22. 2021. https://doi.org/10.3390/ijms22073547 . 10.3390/ijms22073547 . International Journal of Molecular Sciences

MENSAdb: a thorough structural analysis of membrane protein dimers

Pedro Matos-Filipe; António J Preto; Panagiotis I Koukos; Joana Mourão; Alexandre M J J Bonvin; Irina S Moreira, Database. 2021. https://doi.org/10.1093/database/baab013 . 10.1093/database/baab013 . Database

SPOTONE: Hot Spots on Protein Complexes with Extremely Randomized Trees via Sequence-Only Features

Preto, A. J.; Moreira, Irina S., International Journal of Molecular Sciences. 19. 21. 2020. http://dx.doi.org/10.3390/ijms21197281 . 10.3390/ijms21197281 . International Journal of Molecular Sciences

Understanding the binding specificity of G-protein coupled receptors towards G-proteins and Arrestins: application to the dopamine receptor family

Preto, António José; Barreto, Carlos A.V.; Baptista, Salete; Almeida, Jose; Lemos, Agostinho; Melo, André; Cordeiro, Maria Natália D.S.; et al, Journal of Chemical Information and Modeling. 2020. http://dx.doi.org/10.1021/acs.jcim.0c00371 . 10.1021/acs.jcim.0c00371 . Journal of Chemical Information and Modeling

Computational modeling on mitochondrial channel nanotoxicity

Michael González-Durruthy; Amal Kanta Giri; Irina Moreira; Riccardo Concu; André Melo; Juan M. Ruso; M. Natália D.S. Cordeiro, Nano Today. 100913 - 100913. 34. 2020. https://doi.org/10.1016/j.nantod.2020.100913 . 10.1016/j.nantod.2020.100913 . Nano Today

The Central Role of Non-Structural Protein 1 (NS1) in Influenza Biology and Infection

Nícia Rosário-Ferreira; António J. Preto; Rita Melo; Irina S. Moreira; Rui M. M. Brito, International Journal of Molecular Sciences. 2020. https://doi.org/10.3390/ijms21041511 . 10.3390/ijms21041511 . International Journal of Molecular Sciences

Dynamical Rearrangement of Human Epidermal Growth Factor Receptor 2 upon Antibody Binding: Effects on the Dimerization

Moreira, Irina S, Biomolecules. 2019. http://dx.doi.org/10.3390/biom9110706 . 10.3390/biom9110706 . Biomolecules

A Complete Assessment of Dopamine Receptor- Ligand Interactions through Computational Methods

Beatriz Bueschbell; Carlos Barreto; António J. Preto; Anke Schiedel; Irina Moreira, Molecules. 2019. https://www.mdpi.com/1420-3049/24/7/1196 . 10.3390/molecules24071196 . Molecules

In Silico Studies Targeting G-protein Coupled Receptors for Drug Research Against Parkinson's Disease.

Lemos A; Melo R; Preto AJ; Almeida JG; Moreira IS; Dias Soeiro Cordeiro MN, Current neuropharmacology. 2018. http://europepmc.org/abstract/med/29521236 . 10.2174/1570159x16666180308161642 . Current neuropharmacology

Modulation of Protein-Protein Interactions for the Development of Effective Therapeutics - From a Joint Perspective of Experiment and Computation

Moreira, Irina Sousa; Sensoy, Ozge, Current Topics in Medicinal Chemistry. 645 - 646. 8. 18. 2018. http://dx.doi.org/10.2174/156802661808180718151704 . 10.2174/156802661808180718151704 . Current Topics in Medicinal Chemistry

Prediction and Targeting of Interaction Interfaces in G-Protein Coupled Receptor Oligomers.

Schiedel AC; Kose M; Barreto C; Bueschbell B; Morra G; Sensoy O; Moreira IS, Current topics in medicinal chemistry. 2018. http://europepmc.org/abstract/med/29866008 . 10.2174/1568026618666180604082610 . Current topics in medicinal chemistry

Computational Approaches in Antibody-drug Conjugate Optimization for Targeted Cancer Therapy

Melo, Rita; Lemos, Agostinho; Preto, Antonio J.; Almeida, Jose G.; Correia, Joao D.G.; Sensoy, Ozge; Moreira, Irina S., Current Topics in Medicinal Chemistry. 1091 - 1109. 13. 18. 2018. http://dx.doi.org/10.2174/1568026618666180731165222 . 10.2174/1568026618666180731165222 . Current Topics in Medicinal Chemistry

SpotOn: High Accuracy Identification of Protein-Protein Interface Hot-Spots

Irina S. Moreira; Panagiotis I. Koukos; Rita Melo; Jose G. Almeida; Antonio J. Preto; Joerg Schaarschmidt; Mikael Trellet; et al, Scientific Reports. 2017. 10.1038/s41598-017-08321-2 . Scientific Reports

Membrane proteins structures: A review on computational modeling tools

Jose G. Almeida; Antonio J. Preto; Panagiotis I. Koukos; Alexandre M.J.J. Bonvin; Irina S. Moreira, Biochimica et Biophysica Acta (BBA) - Biomembranes. 2021 - 2039. 10. 1859. 2017. https://doi.org/10.1016/j.bbamem.2017.07.008 . 10.1016/j.bbamem.2017.07.008 . Biochimica et Biophysica Acta (BBA) - Biomembranes

Performance of HADDOCK and a simple contact-based protein-ligand binding affinity predictor in the D3R Grand Challenge 2.

Moreira, Irina, Journal of computer-aided molecular design. 2017. http://europepmc.org/abstract/med/28831657 . 10.1007/s10822-017-0049-y . Journal of computer-aided molecular design

Understanding the Differential Selectivity of Arrestins toward the Phosphorylation State of the Receptor.

Moreira, Irina, ACS chemical neuroscience. 2016. http://europepmc.org/abstract/med/27405242 . 10.1021/acschemneuro.6b00073 . ACS chemical neuroscience

A Machine Learning Approach for Hot-Spot Detection at Protein-Protein Interfaces.

Moreira, Irina, International journal of molecular sciences. 2016. http://europepmc.org/abstract/med/27472327 . 10.3390/ijms17081215 . International journal of molecular sciences

General AMBER Force Field Parameters for Diphenyl Diselenides and Diphenyl Ditellurides.

Moreira, Irina, The journal of physical chemistry. A. 2016. http://europepmc.org/abstract/med/27267296 . 10.1021/acs.jpca.6b02250 . The journal of physical chemistry. A

Re(I) and Tc(I) Complexes for Targeting Nitric Oxide Synthase: Influence of the Chelator in the Affinity for the Enzyme

Oliveira, Bruno L.; Morais, Mauricio; Mendes, Filipa; Moreira, Irina S.; Cordeiro, Carlos; Fernandes, Pedro A.; Ramos, Maria J.; et al, Chemical Biology & Drug Design. 1072 - 1086. 5. 86. 2015. http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=ORCID&SrcApp=OrcidOrg&DestLinkType=FullRecord&DestApp=WOS_CPL&KeyUT=WOS:000365404100013&KeyUID=WOS:000365404100013 . 10.1111/cbdd.12575 . Chemical Biology & Drug Design

The Role of Water Occlusion for the Definition of a Protein Binding Hot-Spot.

Moreira IS, Current topics in medicinal chemistry. 2015. http://europepmc.org/abstract/med/25986686 . 10.2174/1568026615666150519103733 . Current topics in medicinal chemistry

Solvent Accessible Surface Area-Based Hot-Spot Detection Methods for Protein-Protein and Protein-Nucleic Acid Interfaces

Munteanu, Cristian R.; Pimenta, Antonio C.; Fernandez-Lozano, Carlos; Melo, Andre; Cordeiro, Maria N. D. S.; Moreira, Irina S., Journal of Chemical Information and Modeling. 1077 - 1086. 5. 55. 2015. http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=ORCID&SrcApp=OrcidOrg&DestLinkType=FullRecord&DestApp=WOS_CPL&KeyUT=WOS:000355382200015&KeyUID=WOS:000355382200015 . 10.1021/ci500760m . Journal of Chemical Information and Modeling

A new scoring function for protein-protein docking that identifies native structures with unprecedented accuracy

Moreira, Irina S.; Martins, Joao M.; Coimbra, Joa T. S.; Ramos, Maria J.; Fernandes, Pedro A., Physical Chemistry Chemical Physics. 2378 - 2387. 4. 17. 2015. http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=ORCID&SrcApp=OrcidOrg&DestLinkType=FullRecord&DestApp=WOS_CPL&KeyUT=WOS:000346906700012&KeyUID=WOS:000346906700012 . 10.1039/c4cp04688a . Physical Chemistry Chemical Physics

Are hot-spots occluded from water?

Moreira, Irina Sousa; Ramos, Rui Miguel; Martins, Joao Miguel; Fernandes, Pedro Alexandrino; Ramos, Maria Joao, Journal of Biomolecular Structure & Dynamics. 186 - 197. 2. 32. 2014. http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=ORCID&SrcApp=OrcidOrg&DestLinkType=FullRecord&DestApp=WOS_CPL&KeyUT=WOS:000327236900002&KeyUID=WOS:000327236900002 . 10.1080/07391102.2012.758598 . Journal of Biomolecular Structure & Dynamics

Dynamic Structure of NGF and proNGF Complexed with p75NTR: Pro-Peptide Effect

Pimenta, A. C.; Dourado, D. F. A. R.; Martins, J. M.; Melo, A.; Dias Soeiro Cordeiro, M. N.; Almeida, R. D.; Morra, G.; Moreira, I. S., Journal of Chemical Information and Modeling. 2051 - 2067. 7. 54. 2014. http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=ORCID&SrcApp=OrcidOrg&DestLinkType=FullRecord&DestApp=WOS_CPL&KeyUT=WOS:000339647000021&KeyUID=WOS:000339647000021 . 10.1021/ci500101n . Journal of Chemical Information and Modeling

Structural features of the G-protein/GPCR interactions

Moreira, Irina S., Biochimica Et Biophysica Acta-General Subjects. 16 - 33. 1. 1840. 2014. http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=ORCID&SrcApp=OrcidOrg&DestLinkType=FullRecord&DestApp=WOS_CPL&KeyUT=WOS:000330556200003&KeyUID=WOS:000330556200003 . 10.1016/j.bbagen.2013.08.027 . Biochimica Et Biophysica Acta-General Subjects

Evolution of drug resistance: insight on TEM ß-lactamases structure and activity and ß-lactam antibiotics

Pimenta, A. C.; Fernandes, R.; Moreira, I. S., Mini Rev Med Chem. 111 - 22. 2. 14. 2014. http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=ORCID&SrcApp=OrcidOrg&DestLinkType=FullRecord&DestApp=WOS_CPL&KeyUT=WOS:000340832600002&KeyUID=WOS:000340832600002 . 10.2174/1389557514666140123145809 . Mini Rev Med Chem

Solvent-accessible surface area: How well can be applied to hot-spot detection?

Martins, Joao M.; Ramos, Rui M.; Pimenta, Antonio C.; Moreira, Irina S., Proteins-Structure Function and Bioinformatics. 479 - 490. 3. 82. 2014. http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=ORCID&SrcApp=OrcidOrg&DestLinkType=FullRecord&DestApp=WOS_CPL&KeyUT=WOS:000331368200013&KeyUID=WOS:000331368200013 . 10.1002/prot.24413 . Proteins-Structure Function and Bioinformatics

Extending the applicability of the O-ring theory to protein-DNA complexes

Ramos, R. M.; Fernandes, L. F.; Moreira, I. S., Computational Biology and Chemistry. 31 - 39. 44. 2013. http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=ORCID&SrcApp=OrcidOrg&DestLinkType=FullRecord&DestApp=WOS_CPL&KeyUT=WOS:000318390200005&KeyUID=WOS:000318390200005 . 10.1016/j.compbiolchem.2013.02.005 . Computational Biology and Chemistry

Structural Determinants of a Typical Leucine-Rich Repeat Protein

Martins, Joao M.; Ramos, Rui M.; Moreira, Irina S., Communications in Computational Physics. 238 - 255. 1. 13. 2013. http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=ORCID&SrcApp=OrcidOrg&DestLinkType=FullRecord&DestApp=WOS_CPL&KeyUT=WOS:000306807400014&KeyUID=WOS:000306807400014 . 10.4208/cicp.300711.230911s . Communications in Computational Physics

Computational Alanine Scanning Mutagenesis—An Improved Methodological Approach for Protein–DNA Complexes

Ramos, Rui M.; Moreira, Irina S., Journal of Chemical Theory and Computation. 4243 - 4256. 9. 9. 2013. http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=ORCID&SrcApp=OrcidOrg&DestLinkType=FullRecord&DestApp=WOS_CPL&KeyUT=WOS:000330096800039&KeyUID=WOS:000330096800039 . 10.1021/ct400387r . Journal of Chemical Theory and Computation

Insights into the structural determinants for selective inhibition of nitric oxide synthase isoforms

Oliveira, B. L.; Moreira, I. S.; Fernandes, P. A.; Ramos, M. J.; Santos, I.; Correia, J. D. G., Journal of Molecular Modeling. 1537 - 1551. 4. 19. 2013. http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=ORCID&SrcApp=OrcidOrg&DestLinkType=FullRecord&DestApp=WOS_CPL&KeyUT=WOS:000316677600007&KeyUID=WOS:000316677600007 . 10.1007/s00894-012-1677-8 . Journal of Molecular Modeling

Computational Alanine Scanning Mutagenesis: MM-PBSA vs TI

Martins, Silvia A.; Perez, Marta A. S.; Moreira, Irina S.; Sousa, Sergio F.; Ramos, M. J.; Fernandes, P. A., Journal of Chemical Theory and Computation. 1311 - 1319. 3. 9. 2013. http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=ORCID&SrcApp=OrcidOrg&DestLinkType=FullRecord&DestApp=WOS_CPL&KeyUT=WOS:000316168700002&KeyUID=WOS:000316168700002 . 10.1021/ct4000372 . Journal of Chemical Theory and Computation

Ligand-Induced Structural Changes in TEM-1 Probed by Molecular Dynamics and Relative Binding Free Energy Calculations

Pimenta, A. C.; Martins, J. M.; Fernandes, R.; Moreira, I. S., Journal of Chemical Information and Modeling. 2648 - 2658. 10. 53. 2013. http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=ORCID&SrcApp=OrcidOrg&DestLinkType=FullRecord&DestApp=WOS_CPL&KeyUT=WOS:000326480000014&KeyUID=WOS:000326480000014 . 10.1021/ci400269d . Journal of Chemical Information and Modeling

The Evolutionary Portrait of Metazoan NAD Salvage

Carneiro, J.; Duarte-Pereira, S.; Azevedo, L.; Castro, L. F. C.; Aguiar, P.; Moreira, I. S.; Amorim, A.; Silva, R. M., Plos One. 5. 8. 2013. http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=ORCID&SrcApp=OrcidOrg&DestLinkType=FullRecord&DestApp=WOS_CPL&KeyUT=WOS:000319733000079&KeyUID=WOS:000319733000079 . 10.1371/journal.pone.0064674 . Plos One

Theoretical studies on the binding of rhenium(I) complexes to inducible nitric oxide synthase

Oliveira, Bruno L.; Moreira, Irina S.; Fernandes, Pedro A.; Ramos, Maria J.; Santos, Isabel; Correia, Joao D. G., Journal of Molecular Graphics & Modelling. 13 - 25. 45. 2013. http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=ORCID&SrcApp=OrcidOrg&DestLinkType=FullRecord&DestApp=WOS_CPL&KeyUT=WOS:000326849200002&KeyUID=WOS:000326849200002 . 10.1016/j.jmgm.2013.07.007 . Journal of Molecular Graphics & Modelling

Understanding the importance of the aromatic amino-acid residues as hot-spots

Moreira, I. S.; Martins, J. M.; Ramos, R. M.; Fernandes, P. A.; Ramos, M. J., Biochimica Et Biophysica Acta-Proteins and Proteomics. 404 - 414. 1. 1834. 2013. http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=ORCID&SrcApp=OrcidOrg&DestLinkType=FullRecord&DestApp=WOS_CPL&KeyUT=WOS:000314620400042&KeyUID=WOS:000314620400042 . 10.1016/j.bbapap.2012.07.005 . Biochimica Et Biophysica Acta-Proteins and Proteomics

CompASM: an Amber-VMD alanine scanning mutagenesis plug-in

Ribeiro, Joao V.; Cerqueira, Nuno M. F. S. A.; Moreira, Irina S.; Fernandes, Pedro A.; Ramos, Maria Joao, Theoretical Chemistry Accounts. 10. 131. 2012. http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=ORCID&SrcApp=OrcidOrg&DestLinkType=FullRecord&DestApp=WOS_CPL&KeyUT=WOS:000309862600005&KeyUID=WOS:000309862600005 . 10.1007/s00214-012-1271-2 . Theoretical Chemistry Accounts

Protein-Protein Docking Dealing With the Unknown

Moreira, Irina S.; Fernandes, Pedro A.; Ramos, Maria J., Journal of Computational Chemistry. 317 - 342. 2. 31. 2010. http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=ORCID&SrcApp=OrcidOrg&DestLinkType=FullRecord&DestApp=WOS_CPL&KeyUT=WOS:000273412900008&KeyUID=WOS:000273412900008 . 10.1002/jcc.21276 . Journal of Computational Chemistry

Structure-activity relationships of a small-molecule inhibitor of the PDZ domain of PICK1

Bach, Anders; Stuhr-Hansen, Nicolai; Thorsen, Thor S.; Bork, Nicolai; Moreira, Irina S.; Frydenvang, Karla; Padrah, Shahrokh; et al, Organic & Biomolecular Chemistry. 4281 - 4288. 19. 8. 2010. http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=ORCID&SrcApp=OrcidOrg&DestLinkType=FullRecord&DestApp=WOS_CPL&KeyUT=WOS:000282474300015&KeyUID=WOS:000282474300015 . 10.1039/c0ob00025f . Organic & Biomolecular Chemistry

Identification of a small-molecule inhibitor of the PICK1 PDZ domain that inhibits hippocampal LTP and LTD

Thorsen, Thor S.; Madsen, Kenneth L.; Rebola, Nelson; Rathje, Mette; Anggono, Victor; Bach, Anders; Moreira, Irina S.; et al, Proceedings of the National Academy of Sciences of the United States of America. 413 - 418. 1. 107. 2010. http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=ORCID&SrcApp=OrcidOrg&DestLinkType=FullRecord&DestApp=WOS_CPL&KeyUT=WOS:000273559200072&KeyUID=WOS:000273559200072 . 10.1073/pnas.0902225107 . Proceedings of the National Academy of Sciences of the United States of America

Design and Characterization of Small Molecule Inhibitors of the PICK1 PDZ Domain with Binding Free Energy Calculations

Moreira, Irina; Ge, Xiaoxia; Madsen, Kenneth L.; Gether, Ulrik; Weinstein, Harel, Biophysical Journal. 428a - 428a. 3, Supplem. 98. 2010. http://dx.doi.org/10.1016/j.bpj.2009.12.2319 . Biophysical Journal

Allosteric communication between protomers of dopamine class A GPCR dimers modulates activation

Han, Yang; Moreira, Irina S.; Urizar, Eneko; Weinstein, Harel; Javitch, Jonathan A., Nature Chemical Biology. 688 - 695. 9. 5. 2009. http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=ORCID&SrcApp=OrcidOrg&DestLinkType=FullRecord&DestApp=WOS_CPL&KeyUT=WOS:000269093000018&KeyUID=WOS:000269093000018 . 10.1038/nchembio.199 . Nature Chemical Biology

Protein-protein recognition: a computational mutagenesis study of the MDM2-P53 complex

Moreira, Irina S.; Fernandes, Pedro A.; Ramos, Maria J., Theoretical Chemistry Accounts. 533 - 542. 4-6. 120. 2008. http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=ORCID&SrcApp=OrcidOrg&DestLinkType=FullRecord&DestApp=WOS_CPL&KeyUT=WOS:000256765900024&KeyUID=WOS:000256765900024 . 10.1007/s00214-008-0432-9 . Theoretical Chemistry Accounts

Hot spot computational identification: Application to the complex formed between the hen egg white lysozyme (HEL) and the antibody HyHEL-10

Moreira, I. S.; Fernandes, P. A.; Ramos, M. J., International Journal of Quantum Chemistry. 299 - 310. 2. 107. 2007. http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=ORCID&SrcApp=OrcidOrg&DestLinkType=FullRecord&DestApp=WOS_CPL&KeyUT=WOS:000242652700006&KeyUID=WOS:000242652700006 . 10.1002/qua.21193 . International Journal of Quantum Chemistry

Backbone importance for protein-protein binding

Moreira, Irina S.; Fernandes, Pedro A.; Ramos, Maria J., Journal of Chemical Theory and Computation. 885 - 893. 3. 3. 2007. http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=ORCID&SrcApp=OrcidOrg&DestLinkType=FullRecord&DestApp=WOS_CPL&KeyUT=WOS:000246282600026&KeyUID=WOS:000246282600026 . 10.1021/ct6003824 . Journal of Chemical Theory and Computation

Computational alanine scanning mutagenesis - An improved methodological approach

Moreira, Irina S.; Fernandes, Pedro A.; Ramos, Maria J., Journal of Computational Chemistry. 644 - 654. 3. 28. 2007. http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=ORCID&SrcApp=OrcidOrg&DestLinkType=FullRecord&DestApp=WOS_CPL&KeyUT=WOS:000243762800003&KeyUID=WOS:000243762800003 . 10.1002/jcc.20566 . Journal of Computational Chemistry

Unravelling Hot Spots: a comprehensive computational mutagenesis study

Moreira, Irina S.; Fernandes, Pedro A.; Ramos, Maria J., Theoretical Chemistry Accounts. 99 - 113. 1. 117. 2007. http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=ORCID&SrcApp=OrcidOrg&DestLinkType=FullRecord&DestApp=WOS_CPL&KeyUT=WOS:000243262300010&KeyUID=WOS:000243262300010 . 10.1007/s00214-006-0151-z . Theoretical Chemistry Accounts

Hot spot occlusion from bulk water: A comprehensive study of the complex between the lysozyme HEL and the antibody FVD1.3

Moreira, Irina S.; Fernandes, Pedro A.; Ramos, Maria J., Journal of Physical Chemistry B. 2697 - 2706. 10. 111. 2007. http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=ORCID&SrcApp=OrcidOrg&DestLinkType=FullRecord&DestApp=WOS_CPL&KeyUT=WOS:000244735300037&KeyUID=WOS:000244735300037 . 10.1021/jp067096p . Journal of Physical Chemistry B

Hot spots-A review of the protein-protein interface determinant amino-acid residues

Moreira, Irina S.; Fernandes, Pedro A.; Ramos, Maria J., Proteins-Structure Function and Bioinformatics. 803 - 812. 4. 68. 2007. http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=ORCID&SrcApp=OrcidOrg&DestLinkType=FullRecord&DestApp=WOS_CPL&KeyUT=WOS:000249188900001&KeyUID=WOS:000249188900001 . 10.1002/prot.21396 . Proteins-Structure Function and Bioinformatics

Vascular endothelial growth factor (VEGF) inhibition - A critical review

Moreira, Irina Sousa; Fernandes, Pedro Alexandrino; Ramos, Maria Joao, Anti-Cancer Agents in Medicinal Chemistry. 223 - 245. 2. 7. 2007. http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=ORCID&SrcApp=OrcidOrg&DestLinkType=FullRecord&DestApp=WOS_CPL&KeyUT=WOS:000244009200005&KeyUID=WOS:000244009200005 . Anti-Cancer Agents in Medicinal Chemistry

Detailed microscopic study of the full ZipA : FtsZ interface

Moreira, IS; Fernandes, PA; Ramos, MJ, Proteins-Structure Function and Bioinformatics. 811 - 821. 4. 63. 2006. http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=ORCID&SrcApp=OrcidOrg&DestLinkType=FullRecord&DestApp=WOS_CPL&KeyUT=WOS:000237863100010&KeyUID=WOS:000237863100010 . 10.1002/prot.20944 . Proteins-Structure Function and Bioinformatics

Unraveling the importance of protein-protein interaction: Application of a computational alanine-scanning mutagenesis to the study of the IgG1 streptococcal protein G (C2 fragment) complex

Moreira, IS; Fernandes, PA; Ramos, MJ, Journal of Physical Chemistry B. 10962 - 10969. 22. 110. 2006. http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=ORCID&SrcApp=OrcidOrg&DestLinkType=FullRecord&DestApp=WOS_CPL&KeyUT=WOS:000237954000049&KeyUID=WOS:000237954000049 . 10.1021/jp054760d . Journal of Physical Chemistry B

Accuracy of the numerical solution of the Poisson-Boltzmann equation

Moreira, IS; Fernandes, PA; Ramos, MJ, Journal of Molecular Structure-Theochem. 11 - 18. 1-2. 729. 2005. http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=ORCID&SrcApp=OrcidOrg&DestLinkType=FullRecord&DestApp=WOS_CPL&KeyUT=WOS:000232258200003&KeyUID=WOS:000232258200003 . 10.1016/j.theochem.2004.12.049 . Journal of Molecular Structure-Theochem

New designs for MRI contrast agents

Fernandes, P. A.; Carvalho, A. T. P.; Marques, A. T.; Pereira, A. L. F.; Madeira, A. P. S.; Ribeiro, A. S. P.; Carvalho, A. F. R.; et al, Journal of Computer-Aided Molecular Design. 463 - 473. 7. 17. 2003. http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=ORCID&SrcApp=OrcidOrg&DestLinkType=FullRecord&DestApp=WOS_CPL&KeyUT=WOS:000186335800004&KeyUID=WOS:000186335800004 . 10.1023/A:1027347527385 . Journal of Computer-Aided Molecular Design

All projects

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Information of exclusive responsibility of the researcher 05-12-2021 , from platform CIÊNCIAVITAE.

2021/09 - 2025

The Interaction between Stargazin and Kv7.2 and its Association with Psychiatric Disorders

2021.08282.BD

Supervisor

Universidade de Coimbra

Funders: Fundação para a Ciência e a Tecnologia

2020/12 - 2021/09

Structural and functional role of CACNG2 gene mutations in psychiatric diseases

CPCA/A0/7302/2020

Principal investigator

Funders: Fundação para a Ciência e a Tecnologia

2020/12 - 2021/12

Dissecting dopamine receptor 2 functional mechanism

CPCA/A2/7219/2020

Principal investigator

Funders: Fundação para a Ciência e a Tecnologia

2020 -

Cutting-Edge Virus-Host Interactome Discovery: A Multi-Omics AI Driven Approach

DSAIPA/DS/0118/2020

Principal investigator

Universidade de Coimbra Centro de Neurociências e Biologia Celular

Funders: Fundação para a Ciência e a Tecnologia

2020/11 - 2023

Potassium channel dysfunction in models of neurodevelopmental disorders

HR20-00904

Researcher

Universidade de Coimbra Centro de Neurociências e Biologia Celular

Funders: Caixabank SA; Fundação para a Ciência e a Tecnologia

2020/09 -

Cutting-Edge Virus-Host Interactome Discovery

2020.07766.BD

Supervisor

Funders: Fundação para a Ciência e a Tecnologia

2020 - 2024

Dynamic brain function: towards the understanding and treatment of brain disorders

H2020-WIDESPE-2018-2020-6

Researcher

Universidade de Coimbra Centro de Neurociências e Biologia Celular

Funders: European Commission

2020 -

Characterization of protein-protein interactions involving G-Protein-Coupled Receptor 143 by computational and pharmacological methods

SFRH/BD/149709/2019

Supervisor

Funders: Fundação para a Ciência e a Tecnologia

2019 -

CIBB Statergic Plan

UIDB/04539/2020

Researcher

Fundação para a Ciência e a Tecnologia

Funders: Fundação para a Ciência e a Tecnologia

2019 - 2022

ERNEST – European research Network on Signal Transduction

CA18133

Researcher

European Cooperation in Science and Technology

Funders: European Cooperation in Science and Technology

2019 -

A computational approach to the structural and dynamical characterization of the ghrelin receptor function and mechanism

SFRH/BD/145457/2019

Supervisor

Funders: Fundação para a Ciência e a Tecnologia

2019 -

ADHEsion GPCR Network: Research and Implementation Set the path for future Exploration

CA18240

Researcher

Funders: European Cooperation in Science and Technology

2019 -

Deep-Learning application to in silico Drug Design

SFRH/BD/144966/2019

Supervisor

Funders: Fundação para a Ciência e a Tecnologia

2018/04/01 - 2019

Conformational dynamics, assembly and inhibition of GPCR oligomers

2017174234

Researcher

Funders: Partnership for Advanced Computing In Europe

2018 -

STRATAGEM - New diagnostic and therapeutic tools against multidrug resistant tumours

CA17104

Researcher

Funders: European Cooperation in Science and Technology

2018/09 - 2021/08

Targeting the transporters of cationic amino acids for cancer theranostics: experimental and computational chemistry approach

PTDC/QUI-NUC/30147/2017

Researcher

Funders: Fundação para a Ciência e a Tecnologia

2018/09/03 - 2021/09/02

Membrane proteins - development of new computational approaches and its application to G-Protein Coupled Receptors

PTDC/QUI-OUT/32243/2017

Principal investigator

Associação do Instituto Superior Técnico para a Investigação e Desenvolvimento; Universidade de Coimbra Centro de Neurociências e Biologia Celular

Funders: Fundação para a Ciência e a Tecnologia

2018/06 - 2021/05

Deep learning in cancer drug discovery: a pipeline for the generation of new therapies

02/SAICT/2017/031356

Universidade de Coimbra Centro de Neurociências e Biologia Celular; Instituto de Engenharia de Sistemas e Computadores Tecnologia e Ciência

Funders: Fundação para a Ciência e a Tecnologia

2017 - 2018

Structural and dynamic understanding of the ghrelin receptor function on memory and learning: a computational perspective

NWO16425

Researcher

Funders: Nederlandse Organisatie voor Wetenschappelijk Onderzoek

2017/01/01 - 2019

Early Detection, neuro-modelation and advanced therapies to brain disorders (institutionally-driven project)

CENTRO-01-0145-FEDER-000008: BrainHealth 2020

Researcher

CNC.IBILI

Funders: European Regional Development Fund

2016 - 2018

Marie Sklodowska-Curie Individual Fellowship MSCA-IF-2015

MEMBRANEPROT 659826

Integration into Research Grant Fellow

Universiteit Utrecht

2015 - 2016

Biased agonism in the dopamine receptor

ISCRA A BiaDop HP10CIQNJW

Researcher

Funders: Cineca

2015/01/15 - 2019

Molecular mechanisms in signaling selectivity of G-Protein Coupled Receptors (GPCRs)

IF/00578/2014

Principal investigator

CNC.IBILI

Funders: Fundação para a Ciência e a Tecnologia

2014 - 2015

In silico design of enzymatic anti-oxidant systems 2

IDEAS

Researcher

Funders: Cineca

2014 - 2018

Target-specific delivery of radioactivity to cancer cells by virus-like particles: a computational chemistry and bioengineering approach

SFRH/BPD/97650/2013

Supervisor

Funders: Fundação para a Ciência e a Tecnologia

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

IDEAS- CINECA

Researcher

Funders: Cineca

2012/02/01 - 2015/04/30

Nitric Oxide Synthase targeting with Re(I)/99mTc(I)-complexes containing L-Arg derivatives: A structure-activity study

PTDC/QUI-QUI/121752/2010

Researcher

Associação do Instituto Superior Técnico para a Investigação e Desenvolvimento; Universidade do Porto Instituto de Ciências e Tecnologias Agrárias e Agro-Alimentares; Associação para a Inovação e Desenvolvimento da FCT

Funders: Fundação para a Ciência e a Tecnologia

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