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Identification

Personal identification

Full name
Sérgio Miguel Fernandes dos Santos

Citation names

  • Santos, Sérgio
  • Santos, Sérgio M.

Author identifiers

Ciência ID
1C1D-C597-D539
ORCID iD
0000-0002-5245-7235

Knowledge fields

  • Exact Sciences - Chemical Sciences - Physical Chemistry
  • Exact Sciences - Computer and Information Sciences
  • Engineering and Technology - Electrotechnical Engineering, Electronics and Informatics
  • Natural sciences - Biological Sciences - Biochemistry
  • Engineering and Technology - Materials Engineering
  • Exact Sciences - Computer and Information Sciences - Computer Sciences
Education
Degree Classification
2018
Concluded
 Informatics Engineering (Licenciatura)
Universidade de Aveiro, Portugal
"Scalable cloud-based framework for in silico protein design" (THESIS/DISSERTATION)
 17/20
2010/02/01 - 2014/12/31
Concluded
 Computation tools for NMR Crystallography (Pós-doutoramento)
Universidade de Aveiro CICECO, Portugal
2010
Concluded
 PhD in Chemistry (Doutoramento)
Major in Química Computacional
Universidade de Aveiro, Portugal
"Molecular modelling on binding associations of anions to synthetic receptors" (THESIS/DISSERTATION)
 Accepted
2006
Concluded
 Biochemistry and Food Chemistry (Licenciatura)
Universidade de Aveiro, Portugal
"Detecção e quantificação de antibióticos em leite usando electroforese capilar" (THESIS/DISSERTATION)
 15,3/20
Affiliation

Science

Category
Host institution 		Employer
2015/07/01 - 2020/06/30 Auxiliary Researcher (Research) Universidade de Aveiro CICECO, Portugal
Universidade de Aveiro, Portugal
2010/02/01 - 2014/12/31 Postdoc (Research) Universidade de Aveiro CICECO, Portugal
Universidade de Aveiro CICECO, Portugal
2010/05/01 - 2010/07/31 Visiting Researcher (Research) Centre de Résonance Magnétique Nucleaire à Très Hauts Champs, France
Centre de Résonance Magnétique Nucleaire à Très Hauts Champs, France

Positions / Appointments

Category
Host institution 		Employer
2010/04/23 - 2012/06/01 Directive Board of the "Young Chemists Group" Sociedade Portuguesa de Química, Portugal
2010/04/23 - 2012/06/01 Portuguese Delegate to EYCN European Young Chemists Network, EuCheMS, Belgium
European Young Chemists Network, EuCheMS, Belgium

Others

Category
Host institution 		Employer
2023/12/01 - Current Head of Scientific Computing Inductiva.ai, Portugal
Inductiva.ai, Portugal
2021/08/01 - 2023/11/30 Senior Software Engineer Talkdesk, United States
Talkdesk, United States
2020/11/01 - 2021/07/31 Software Engineer Fuze, United States
Fuze, United States
2015/02/01 - 2015/06/29 Programador senior BiBright, Comunicação Visual Interactiva S.A., Portugal
Projects

Grant

Designation Funders
2016/09 - Current benchmarking cloud computing for large scale computer-aided engineering of dyes for dye-sensitized solar cells
AWS Cloud Credits for Research - 2016
 Amazon Web Services Inc
2018/07 - 2021/06 PUREmiRSILs - ionic liquid-based supports for pre-mirnas purification targeting alzheimer's disease
POCI-01-0145-FEDER-029496
 Fundação para a Ciência e a Tecnologia
2018/06 - 2021/05 SILVIA - modeling the synthesis of silica materials via multiscale computer simulations
PTDC/QUI-QFI/31002/2017
 Fundação para a Ciência e a Tecnologia
2015/06 - 2020/06 eDye - engineering dyes for dye-sensitized solar cells
IF/00973/2014
 Fundação para a Ciência e a Tecnologia
2014/03 - 2015/03 Polymorphism in pharmaceuticals: new insights from NMR Crystallography
grant.Provided by PTCRIS: 135103
 Foundation for Science and Technology
Outputs

Publications

Book chapter
  1. Mafra, Luís; Santos, Sérgio M.; Sardo, Mariana; Schmidt, Heather Frericks. "Calculation of NMR Tensors". In Computational Pharmaceutical Solid State Chemistry, edited by Abramov, Yuriy A., 287-329. John Wiley & Sons, Inc, 2016.
    Published • 10.1002/9781118700686.ch12
Conference poster
  1. Santos, Sérgio. "Deepshifts: Towards DFT quality chemical shifts using deep learning". Paper presented in XXVI Encontro Nacional da SPQ, 2019.
  2. Pereira, J.M.; Santos, Sérgio. "ProtoSyn: a prototyping software package for protein modeling and structure prediction". Paper presented in XXVI Encontro Nacional da SPQ, 2019.
  3. Santos, Sérgio. "ProtoSyn: a prototyping software package for protein modeling and structure prediction". Paper presented in Jornadas do CICECO 2019, 2019.
  4. Santos, Sérgio. "Scalable cloud-based framework for in silico protein design". Paper presented in Students@DETI, 2018.
  5. Carvalho, A. P.; Radi, S.; El Abiad, C.; Faustino, M.A.F.; Neves, M. G. P. M. S.; Moura, N.M.M.; Santos, Sérgio. "Theoretical Study of an Efficient Hybrid Adsorbent Based on Silica- Supported Amino Penta-Carboxylic Acid for Water Purification". Paper presented in 6PYCheM - 6th Portuguese Young Chemists Meeting, 2018.
  6. Pereira, J. M.; Calisto, V.; Santos, Sérgio. "Computational optimization of bio-adsorbents for the removal of pharmaceutical compounds from water". Paper presented in Materials 2017, 2017.
  7. Ferreira, C.I.A.; Calisto, V.; Santos, Sérgio; Correa, E.; Otero, M.; Nadais, H.; Esteves, V.I.. "Removal of Fish Anesthetic (MS-222) from Water by Adsorption using Pyrolysed Industrial Residues". Paper presented in 4PYCheM - 4th Portuguese Young Chemists Meeting, 2014.
  8. Calisto, V.; Santos, Sérgio; Ferreira, C.I.A.; Gil, M.V.; Otero, M.. "Production of adsorbents by pyrolysis of paper mill sludge and application on the removal of citalopram from wate". Paper presented in 4PYCheM - 4th Portuguese Young Chemists Meeting, 2014.
  9. Santos, C.I.M.; Oliveira, E.; Lodeiro, J.F.; Barata, J.F.; Santos, Sérgio; Faustino, M.A.F.; Cavaleiro, J.A.S.; Neves, M.G.P.M.S.; Lodeiro, Carlos. "Photophysical properties of corrole and corrole functionalized silica nanoparticles as new metal chemosensors: a case of silver satellite nanoparticles formation". Paper presented in 1st International Symposium on Nanoparticles/Nanomaterials and Applications, 2014.
  10. Sardo, M.; Siegel, R.; Santos, Sérgio; Gomes, J.R.B.; Mafra, L.; Rocha, J.. "NMR Crystallography applied to the structure determination of azole ­based co­crystals". Paper presented in XXIII Encontro Nacional SPQ, 2013.
  11. Santos, Sérgio; Rocha, J.; Mafra, L.. "NMR Crystallography: Chemical Shift Driven Crystal Structure Determination of the Antibiotic Amoxicillin Trihydrate". Paper presented in 18th ISMAR, 2013.
  12. Sardo, M.; Santos, Sérgio; López, C.; Alkorta, I.; Elguero, J.; Claramut, R. M.; Mafra, L.. "Structure elucidation of azole ­based MAS NMR techniques and computational methods for the assignment of glutathione". Paper presented in 18th ISMAR, 2013.
  13. Santos, Sérgio; Rocha, J.; Mafra, L.. "NMR Crystallography: Chemical Shift Driven Crystal Structure Determination of the Antibiotic Amoxicillin Trihydrate". Paper presented in 54th ENC Conference, 2013.
  14. Sardo, M.; Santos, Sérgio; López, C.; Alkorta, I.; Elguero, J.; Claramut, R. M.; Mafra, L.. "Structure elucidation of azole­based MAS NMR techniques and computational methods for the assignment of glutathione". Paper presented in 54th ENC Conference, 2013.
  15. Santos, Sérgio; Rocha, J.; Mafra, L.. "NMR crystallography: chemical shift crystal structure determination of amoxicillin trihydrate". Paper presented in IV Ibero­American NMR Meeting ­/ VI GERMN Bienal Meeting /­ III Iberian NMR Meeting, 2012.
  16. Mafra, L.; Santos, Sérgio; Siegel, R.; Alves, I.; Almeida Paz, F.A.; Dudenko, D.; Spiess, H.W.. "Measuring packing interactions in the antibiotic ciprofloxacin: a combined solid­state NMR, X­ray diffraction and computer simulation study". 2012.
  17. Sardo, M.; Siegel, R.; Santos, Sérgio; Gomes, J.R.B.; Mafra, L.; Rocha, J.. "Combination of multinuclear solid­state MAS NMR techniques and computational methods for the assignment of glutathione". Paper presented in 3rd SMARTER Crystallography Workshop, 2012.
  18. Santos, Sérgio; Rocha, J.; Mafra, L.. "NMR Crystallography: chemical shift driven crystal structure determination of amoxicillin trihydrate". Paper presented in 3rd SMARTER Crystallography Workshop, 2012.
  19. Santos, Sérgio; Sardo, M.; Gomes, J.R.B.; Rocha, J.. "Solid-state NMR spectroscopy applied to small molecules". Paper presented in Research Day 2013, 2012.
  20. Santos, Sérgio; Rocha, J.; Mafra, L.. "NMR crystallography: chemical shift driven crystal structure determination of hydrated pharmaceuticals”". Paper presented in Research Day 2012, 2012.
  21. Sardo, M.; Siegel, R.; Santos, Sérgio; Rocha, J.; Gomes, J.R.B.; Mafra, L.. "Solid-­state NMR Techniques and Computational Methods Combined for the Assignment of Glutathione". Paper presented in 2nd PTNMR Meeting - ­NMR in Portugal: an overview, 2012.
  22. Santos, Sérgio. "NMR Crystallography: application to solid hydrated pharmaceuticals". Paper presented in Bruker user's meeting Portugal, 2012.
  23. Mafra, L.; Santos, Sérgio; Siegel, R.; Dudenko, D.. "Combining 1H high­ resolution solid­ state NMR methods and in silico approaches to study pharmaceuticals". Paper presented in EUROMAR joint with 33rd Discussion of the NMR Spectroscopy Division of the GDCh and 8th European Federation of EPR Groups Meeting, 2011.
  24. Santos, Sérgio; Rocha, J.; Mafra, L.. "NMR crystallography: chemical shift driven crystal structure determination of the antibiotic amoxicillin trihydrate". Paper presented in IX CICECO Meeting, 2011.
  25. Mafra, L.; Santos, Sérgio; Siegel, R.; Alves, I.; Almeida Paz, F.A.; Dudenko, D.; Spiess, H.W.. "Measuring packing interactions in the antibiotic ciprofloxacin: a combined solid­state NMR, X­ray diffraction and computer simulation study". Paper presented in IX CICECO Meeting, 2011.
  26. Santos, Sérgio; Rocha, J.; Mafra, L.. "SMARTER crystallography of amoxicillin trihydrate". Paper presented in SMARTER 2 Workshop, 2011.
  27. Santos, Sérgio; Beer, P.D.; Félix, V.. "Sulfate anion templation of a neutral pseudorotaxane assembly using an indolocarbazole threading component". Paper presented in 1PYCHeM ­- 1st Portuguese young Chemist Meeting, 2008.
  28. Costa, P.J.; Santos, Sérgio; Félix, V.. "Heteroditopic calix[4]diquinone receptors in water­ chloroform mixtures: molecular dynamics study". Paper presented in 7th European Conference on Computational Chemistry, 2008.
  29. Santos, Sérgio; Beer, P.D.; Félix, V.. "Anion induced and inhibited circumrotation of a [2]catenane". Paper presented in 7th European Conference on Computational Chemistry, 2008.
  30. Santos, Sérgio; Lankshear, M.D.; Beer, P.D.; Felix, V.. "Computational Studies on the Cooperative AND Ion­Pair recognition by Heteroditopic Calix[4] diquinone Receptors". Paper presented in II International Symposium on Macrocyclic ans Supramolecular Chemistry, 2007.
  31. Santos, Sérgio; Rocha, A.C.; Lima, D.L.D.; Duarte, A.C.; Santos, E.; Esteves, V.I.. "Development and application of a capillary zone electrophoresis based method for the assessment of soil monosaccharide content using acid hydrolysis". Paper presented in 1st European Chemistry Congress, 2006.
  32. Rocha, A.C.; Lima, D.L.D. (CC1C-0F28-663E); Santos, Sérgio; Duarte, A.C.; Esteves, V.I.; Santos, E.. "FTIR evidence of long­term effects on the composition of soil humic substances". Paper presented in 1st European Chemistry Congress, 2006.
  33. Lima, D.L.D. (CC1C-0F28-663E); Ribeiro, J.; Rocha, A.C.; Santos, Sérgio; Duarte, A.C.; Santos, E.; Esteves, V.I.. "ew approach to alkaline CuO oxidation with SPE extraction for the analysis of phenols in a soil sample". Paper presented in 1st European Chemistry Congress, 2006.
Journal article
  1. Santos, Sérgio M.. "Mesoscale model of the synthesis of periodic mesoporous benzene-silica". Journal of Molecular Liquids (2020): http://dx.doi.org/10.1016/j.molliq.2020.113861.
    10.1016/j.molliq.2020.113861
  2. José M. Pereira; Vânia Calisto; Sérgio M. Santos. "Computational optimization of bioadsorbents for the removal of pharmaceuticals from water". Journal of Molecular Liquids (2019): https://doi.org/10.1016/j.molliq.2019.01.167.
    10.1016/j.molliq.2019.01.167
  3. Antônio A. Soares-Paulino; Lilian Giroldo; Gizele Celante; Elisabete Oliveira; Sérgio M. Santos; Ricardo F. Mendes; Filipe A. Almeida Paz; et al. "Oxidation of tellurium dyes induced by mercury: More insights on the naked-eye and fluorescent Hg2+ detection". Dyes and Pigments 160 (2019): 208-216. https://doi.org/10.1016/j.dyepig.2018.07.055.
    10.1016/j.dyepig.2018.07.055
  4. Mohammed Eddahmi; Nuno M. M. Moura; Latifa Bouissane; Ahmed Gamouh; Maria A. F. Faustino; José A. S. Cavaleiro; Filipe A. A. Paz; et al. "New nitroindazolylacetonitriles: efficient synthetic access via vicarious nucleophilic substitution and tautomeric switching mediated by anions". New Journal of Chemistry (2019): https://doi.org/10.1039/C9NJ02807B.
    10.1039/C9NJ02807B
  5. Augusto Q. Pedro; Patrícia Pereira; Maria J. Quental; André P. Carvalho; Sérgio M. Santos; João A. Queiroz; Fani Sousa; Mara G. Freire. "Cholinium-Based Good’s Buffers Ionic Liquids as Remarkable Stabilizers and Recyclable Preservation Media for Recombinant Small RNAs". ACS Sustainable Chemistry & Engineering (2018): https://doi.org/10.1021/acssuschemeng.8b03900.
    10.1021/acssuschemeng.8b03900
  6. Jaria, G.; Silva, C.P.; Oliveira, J.A.B.P.; Santos, S.M.; Gil, M.V.; Otero, M.; Calisto, V.; Esteves, V.I.. "Production of highly efficient activated carbons from industrial wastes for the removal of pharmaceuticals from water-A full factorial design". Journal of Hazardous Materials (2018): http://www.scopus.com/inward/record.url?eid=2-s2.0-85042947567&partnerID=MN8TOARS.
    10.1016/j.jhazmat.2018.02.053
  7. Oliveira, G.; Calisto, V.; Santos, S.M.; Otero, M.; Esteves, V.I.. "Paper pulp-based adsorbents for the removal of pharmaceuticals from wastewater: A novel approach towards diversification". Science of the Total Environment 631-632 (2018): 1018-1028. http://www.scopus.com/inward/record.url?eid=2-s2.0-85043516329&partnerID=MN8TOARS.
    10.1016/j.scitotenv.2018.03.072
  8. Smaail Radi; Chahrazad El Abiad; André P. Carvalho; Sérgio M. Santos; M. Amparo F. Faustino; M. Graça P. M. S. Neves; Nuno M. M. Moura. "An efficient hybrid adsorbent based on silica-supported amino penta-carboxylic acid for water purification". Journal of Materials Chemistry A (2018): https://doi.org/10.1039/C8TA02560F.
    10.1039/C8TA02560F
  9. Oliveira, E.; Santos, S.M.; Núñez, C.; Capelo, J.L.; Lodeiro, C.. "An unusual highly emissive water-soluble iridium lissamine-alanine complex and its use in a molecular logic gate". Dalton Transactions 45 3 (2016): 1254-1258. http://www.scopus.com/inward/record.url?eid=2-s2.0-84953896981&partnerID=MN8TOARS.
    10.1039/c5dt03666f
  10. Melo, T.; Domingues, P.; Ferreira, R.; Milic, I.; Fedorova, M.; Santos, S.M.; Segundo, M.A.; Domingues, M.R.M.. "Recent Advances on Mass Spectrometry Analysis of Nitrated Phospholipids". Analytical Chemistry 88 5 (2016): 2622-2629. http://www.scopus.com/inward/record.url?eid=2-s2.0-84959481749&partnerID=MN8TOARS.
    10.1021/acs.analchem.5b03407
  11. Gonçalves, A.C.; Pilla, V.; Oliveira, E.; Santos, S.M.; Capelo, J.L.; Dos Santos, A.A.; Lodeiro, C.. "The interaction of Hg2+and trivalent ions with two new fluorescein bio-inspired dual colorimetric/fluorimetric probes". Dalton Transactions 45 23 (2016): 9513-9522. http://www.scopus.com/inward/record.url?eid=2-s2.0-84973924416&partnerID=MN8TOARS.
    10.1039/c6dt01180b
  12. Martins, I.C.B.; Sardo, M.; Santos, S.M.; Fernandes, A.; Antunes, A.; André, V.; Mafra, L.; Duarte, M.T.. "Packing Interactions and Physicochemical Properties of Novel Multicomponent Crystal Forms of the Anti-Inflammatory Azelaic Acid Studied by X-ray and Solid-State NMR". Crystal Growth and Design 16 1 (2016): 154-166. http://www.scopus.com/inward/record.url?eid=2-s2.0-84954040702&partnerID=MN8TOARS.
    10.1021/acs.cgd.5b01057
  13. Moura, N.M.M.; Ramos, C.I.V.; Linhares, I.; Santos, S.M.; Faustino, M.A.F.; Almeida, A.; Cavaleiro, J.A.S.; et al. "Synthesis, characterization and biological evaluation of cationic porphyrin-terpyridine derivatives". RSC Advances 6 112 (2016): 110674-110685. http://www.scopus.com/inward/record.url?eid=2-s2.0-84997839875&partnerID=MN8TOARS.
    10.1039/c6ra25373c
  14. Sardo, M.; Santos, S.M.; Babaryk, A.A.; López, C.; Alkorta, I.; Elguero, J.; Claramunt, R.M.; Mafra, L.. "Diazole-based powdered cocrystal featuring a helical hydrogen-bonded network: Structure determination from PXRD, solid-state NMR and computer modeling". Solid State Nuclear Magnetic Resonance 65 (2015): 49-63. http://www.scopus.com/inward/record.url?eid=2-s2.0-84924532794&partnerID=MN8TOARS.
    10.1016/j.ssnmr.2014.12.005
  15. Ramos, C.I.V.; Moura, N.M.M.; Santos, S.M.F.; Faustino, M.A.; Tomé, J.P.C.; Amado, F.M.L.; Neves, M.G.P.M.S.. "An insight into the gas-phase fragmentations of potential molecular sensors with porphyrin-chalcone structures". International Journal of Mass Spectrometry 392 (2015): 164-172. http://www.scopus.com/inward/record.url?eid=2-s2.0-84947293766&partnerID=MN8TOARS.
    10.1016/j.ijms.2015.10.008
  16. Ferreira, C.I.A.; Calisto, V.; Santos, S.M.; Cuerda-Correa, E.M.; Otero, M.; Nadais, H.; Esteves, V.I.. "Application of pyrolysed agricultural biowastes as adsorbents for fish anaesthetic (MS-222) removal from water". Journal of Analytical and Applied Pyrolysis 112 (2015): 313-324. http://www.scopus.com/inward/record.url?eid=2-s2.0-84925368880&partnerID=MN8TOARS.
    10.1016/j.jaap.2015.01.006
  17. Fujita, H.; Menezes, J.C.J.M.D.S.; Santos, S.M.; Yokota, S.; Kamat, S.P.; Cavaleiro, J.A.S.; Motokawa, T.; et al. "Inulavosin and its benzo-derivatives, melanogenesis inhibitors, target the copper loading mechanism to the active site of tyrosinase". Pigment Cell and Melanoma Research 27 3 (2014): 376-386. http://www.scopus.com/inward/record.url?eid=2-s2.0-84898855027&partnerID=MN8TOARS.
    10.1111/pcmr.12225
  18. Moura, N.M.M.; Núñez, C.; Santos, S.M.; Faustino, M.A.F.; Cavaleiro, J.A.S.; Almeida Paz, F.A.; Neves, M.G.P.M.S.; Capelo, J.L.; Lodeiro, C.. "A new 3,5-bisporphyrinylpyridine derivative as a fluorescent ratiometric probe for zinc ions". Chemistry - A European Journal 20 22 (2014): 6684-6692. http://www.scopus.com/inward/record.url?eid=2-s2.0-84901302467&partnerID=MN8TOARS.
    10.1002/chem.201402270
  19. Moura, N.M.M.; Núñez, C.; Santos, S.M.; Faustino, M.A.F.; Cavaleiro, J.A.S.; Neves, M.G.P.M.S.; Capelo, J.L.; Lodeiro, C.. "Synthesis, spectroscopy studies, and theoretical calculations of new fluorescent probes based on pyrazole containing porphyrins for Zn(II), Cd(II), and Hg(II) optical detection". Inorganic Chemistry 53 12 (2014): 6149-6158. http://www.scopus.com/inward/record.url?eid=2-s2.0-84902436549&partnerID=MN8TOARS.
    10.1021/ic500634y
  20. Calisto, V.; Ferreira, C.I.A.; Santos, S.M.; Gil, M.V.; Otero, M.; Esteves, V.I.. "Production of adsorbents by pyrolysis of paper mill sludge and application on the removal of citalopram from water". Bioresource Technology 166 (2014): 335-344. http://www.scopus.com/inward/record.url?eid=2-s2.0-84902154432&partnerID=MN8TOARS.
    10.1016/j.biortech.2014.05.047
  21. Núñez, C.; Santos, S.M.; Oliveira, E.; Santos, H.M.; Capelo, J.L.; Lodeiro, C.. "Rhodamine-Appended Bipyridine: XOR and or Logic Operations Integrated in an Example of Controlled Metal Migration". ChemistryOpen 3 5 (2014): 190-198. http://www.scopus.com/inward/record.url?eid=2-s2.0-84915778521&partnerID=MN8TOARS.
    10.1002/open.201402020
  22. Talhi, O.; Lopes, G.R.; Santos, S.M.; Pinto, D.C.G.A.; Silva, A.M.S.. "Visible light-induced diastereoselective E/Z-photoisomerization equilibrium of the C=C benzofuran-3-one-hydantoin dyad". Journal of Physical Organic Chemistry 27 9 (2014): 756-763. http://www.scopus.com/inward/record.url?eid=2-s2.0-84906782391&partnerID=MN8TOARS.
    10.1002/poc.3335
  23. Abdelhameed, R.M.; Carlos, L.D.; Rabu, P.; Santos, S.M.; Silva, A.M.S.; Rocha, J.. "Designing near-infrared and visible light emitters by postsynthetic modification of Ln<sup>+3</sup>-IRMOF-3". European Journal of Inorganic Chemistry 2014 31 (2014): 5285-5295. http://www.scopus.com/inward/record.url?eid=2-s2.0-84927139307&partnerID=MN8TOARS.
    10.1002/ejic.201402789
  24. Cuerva, C.; Campo, J.A.; Ovejero, P.; Torres, M.R.; Oliveira, E.; Santos, S.M.; Lodeiro, C.; Cano, M.. "Columnar discotic Pt(ii) metallomesogens as luminescence multifunctional materials with chemo and thermosensor abilities". Journal of Materials Chemistry C 2 43 (2014): 9167-9181. http://www.scopus.com/inward/record.url?eid=2-s2.0-84908042425&partnerID=MN8TOARS.
    10.1039/c4tc01666a
  25. Santos, S.M.; Rocha, J.; Mafra, L.. "NMR crystallography: Toward chemical shift-driven crystal structure determination of the ß-lactam antibiotic amoxicillin trihydrate". Crystal Growth and Design 13 6 (2013): 2390-2395. http://www.scopus.com/inward/record.url?eid=2-s2.0-84878648780&partnerID=MN8TOARS.
    10.1021/cg4002785
  26. Menezes, J.C.J.M.D.S.; Neves, M.G.P.M.S.; Cavaleiro, J.A.S.; Barros, C.; Santos, S.M.; Da Silva, F.D.C.; Ferreira, V.F.; Domingues, M.R.M.. "Gas phase reactions of ß-substituted hetero-Diels-Alder adducts of meso-tetraphenylporphyrin using tandem mass spectrometry". International Journal of Mass Spectrometry 343-344 (2013): 1-8. http://www.scopus.com/inward/record.url?eid=2-s2.0-84877924681&partnerID=MN8TOARS.
    10.1016/j.ijms.2013.03.017
  27. Soares, A.R.M.; Neves, M.G.P.M.S.; Santos, S.M.; Tomé, J.P.C.; Tomé, A.C.; Cavaleiro, J.A.S.; Torres, T.; Domingues, M.R.M.. "Glycophthalocyanines: Structural differentiation and isomeric differentiation by matrix-assisted laser desorption/ionization tandem mass spectrometry". Rapid Communications in Mass Spectrometry 27 9 (2013): 1019-1026. http://www.scopus.com/inward/record.url?eid=2-s2.0-84876239021&partnerID=MN8TOARS.
    10.1002/rcm.6533
  28. Moura, N.M.M.; Nuñez, C.; Santos, S.M.; Faustino, M.A.F.; Cavaleiro, J.A.S.; Neves, M.G.P.M.S.; Capelo, J.L.; Lodeiro, C.. "Functionalized porphyrins as red fluorescent probes for metal cations: Spectroscopic, MALDI-TOF spectrometry, and doped-polymer studies". ChemPlusChem 78 10 (2013): 1230-1243. http://www.scopus.com/inward/record.url?eid=2-s2.0-84885761027&partnerID=MN8TOARS.
    10.1002/cplu.201300216
  29. Santos, C.I.M.; Oliveira, E.; Fernández-Lodeiro, J.; Barata, J.F.B.; Santos, S.M.; Faustino, M.A.F.; Cavaleiro, J.A.S.; Neves, M.G.P.M.S.; Lodeiro, C.. "Corrole and corrole functionalized silica nanoparticles as new metal ion chemosensors: A case of silver satellite nanoparticles formation". Inorganic Chemistry 52 15 (2013): 8564-8572. http://www.scopus.com/inward/record.url?eid=2-s2.0-84881144859&partnerID=MN8TOARS.
    10.1021/ic4006295
  30. Carvalho, C.M.B.; Santos, S.M.; Neves, M.G.P.M.S.; Tomé, A.C.; Silva, A.M.S.; Rocha, J.; Cavaleiro, J.A.S.. "Meso-tetraphenylbenzoporphyrin-22,23-dicarboxylic anhydride: A platform to benzoporphyrin derivatives". Journal of Organic Chemistry 78 13 (2013): 6622-6631. http://www.scopus.com/inward/record.url?eid=2-s2.0-84880008692&partnerID=MN8TOARS.
    10.1021/jo400948s
  31. Menezes, J.C.J.M.D.S.; Pereira, A.M.V.M.; Neves, M.G.P.M.S.; Silva, A.M.S.; Santos, S.M.; Martinez, S.T.; Silva, B.V.; Pinto, A.C.; Cavaleiro, J.A.S.. "Synthesis of porphyrin indolin-2-one conjugates via palladium-catalyzed amination reactions". Tetrahedron 68 39 (2012): 8330-8339. http://www.scopus.com/inward/record.url?eid=2-s2.0-84865100590&partnerID=MN8TOARS.
    10.1016/j.tet.2012.07.024
  32. Sardo, M.; Siegel, R.; Santos, S.M.; Rocha, J.; Gomes, J.R.B.; Mafra, L.. "Combining multinuclear high-resolution solid-state MAS NMR and computational methods for resonance assignment of glutathione tripeptide". Journal of Physical Chemistry A 116 25 (2012): 6711-6719. http://www.scopus.com/inward/record.url?eid=2-s2.0-84862901073&partnerID=MN8TOARS.
    10.1021/jp302128r
  33. Mafra, L.; Santos, S.M.; Siegel, R.; Alves, I.; Almeida Paz, F.A.; Dudenko, D.; Spiess, H.W.. "Packing interactions in hydrated and anhydrous forms of the antibiotic ciprofloxacin: A solid-state NMR, X-ray diffraction, and computer simulation study". Journal of the American Chemical Society 134 1 (2012): 71-74. http://www.scopus.com/inward/record.url?eid=2-s2.0-84855694531&partnerID=MN8TOARS.
    10.1021/ja208647n
  34. Evans, N.H.; Allinson, E.S.H.; Lankshear, M.D.; Ng, K.-Y.; Cowley, A.R.; Serpell, C.J.; Santos, S.M.; et al. "Anion templated assembly of [2]catenanes capable of chloride anion recognition in aqueous solvent media". RSC Advances 1 6 (2011): 995-1003. http://www.scopus.com/inward/record.url?eid=2-s2.0-84858026185&partnerID=MN8TOARS.
    10.1039/c1ra00394a
  35. Santos, S.; Costa, C.A.E.; Duarte, A.C.; Scherer, H.W.; Schneider, R.J.; Esteves, V.I.; Santos, E.B.H.. "Influence of different organic amendments on the potential availability of metals from soil: A study on metal fractionation and extraction kinetics by EDTA". Chemosphere 78 4 (2010): 389-396. http://www.scopus.com/inward/record.url?eid=2-s2.0-75449089848&partnerID=MN8TOARS.
    10.1016/j.chemosphere.2009.11.008
  36. Santos, S.M.; Costa, P.J.; Lankshear, M.D.; Beer, P.D.; Félix, V.. "Molecular dynamics study of a heteroditopic-calix[4]diquinone-assisted transfer of KCl and dopamine through a water-chloroform liquid-liquid interface". Journal of Physical Chemistry B 114 34 (2010): 11173-11180. http://www.scopus.com/inward/record.url?eid=2-s2.0-77956074180&partnerID=MN8TOARS.
    10.1021/jp100724e
  37. Lima, D.L.D.; Santos, S.M.; Scherer, H.W.; Schneider, R.J.; Duarte, A.C.; Santos, E.B.H.; Esteves, V.I.. "Effects of organic and inorganic amendments on soil organic matter properties". Geoderma 150 1-2 (2009): 38-45. http://www.scopus.com/inward/record.url?eid=2-s2.0-62049084026&partnerID=MN8TOARS.
    10.1016/j.geoderma.2009.01.009
  38. Brown, A.; Mullen, K.M.; Ryu, J.; Chmielewski, M.J.; Santos, S.M.; Felix, V.; Thompson, A.L.; et al. "Interlocked host anion recognition by an indolocarbazole-containing [2]rotaxane". Journal of the American Chemical Society 131 13 (2009): 4937-4952. http://www.scopus.com/inward/record.url?eid=2-s2.0-67949124525&partnerID=MN8TOARS.
    10.1021/ja809905x
  39. Huang, B.; Santos, S.M.; Felix, V.; Beer, P.D.. "Sulfate anion-templated assembly of a [2]catenane". Chemical Communications 38 (2008): 4610-4612. http://www.scopus.com/inward/record.url?eid=2-s2.0-52649103903&partnerID=MN8TOARS.
    10.1039/b808094a
  40. Chmielewski, M.J.; Zhao, L.; Brown, A.; Curiel, D.; Sambrook, M.R.; Thompson, A.L.; Santos, S.M.; et al. "Sulfate anion templation of a neutral pseudorotaxane assembly using an indolocarbazole threading component". Chemical Communications 27 (2008): 3154-3156. http://www.scopus.com/inward/record.url?eid=2-s2.0-46249096301&partnerID=MN8TOARS.
    10.1039/b804941f
  41. Ng, K.-Y.; Felix, V.; Santos, S.M.; Rees, N.H.; Beer, P.D.. "Anion induced and inhibited circumrotation of a [2]catenane". Chemical Communications 11 (2008): 1281-1283. http://www.scopus.com/inward/record.url?eid=2-s2.0-41749091842&partnerID=MN8TOARS.
    10.1039/b719304a
  42. Lankshear, M.D.; Dudley, I.M.; Chan, K.-M.; Cowley, A.R.; Santos, S.M.; Felix, V.; Beer, P.D.. "Cooperative and ion-pair recognition by heteroditopic calix[4]diquinone receptors". Chemistry - A European Journal 14 7 (2008): 2248-2263. http://www.scopus.com/inward/record.url?eid=2-s2.0-53849086862&partnerID=MN8TOARS.
    10.1002/chem.200701347
  43. Santos, S.M.; Henriques, M.; Duarte, A.C.; Esteves, V.I.. "Development and application of a capillary electrophoresis based method for the simultaneous screening of six antibiotics in spiked milk samples". Talanta 71 2 (2007): 731-737. http://www.scopus.com/inward/record.url?eid=2-s2.0-33846251273&partnerID=MN8TOARS.
    10.1016/j.talanta.2006.05.049
  44. Santos, S.M.; Duarte, A.C.; Esteves, V.I.. "Development and application of a capillary electrophoresis based method for the assessment of monosaccharide in soil using acid hydrolysis". Talanta 72 1 (2007): 165-171. http://www.scopus.com/inward/record.url?eid=2-s2.0-33947329504&partnerID=MN8TOARS.
    10.1016/j.talanta.2006.10.009
Newspaper article
  1. Santos, Sérgio; Pereira, J. M.; Calisto, V.. "Ferramenta computacional permite o estudo de carvões activados a nível atómica - Projecto Laboração Contínua LC642", Diário de Aveiro, 2019
Online resource
  1. Santos, Sérgio; Calisto, V.; Pereira, J.. CarbGen - an online tool for generation of activated carbon models. 2019. carbgen.web.ua.pt.
Thesis / Dissertation
  1. Santos, Sérgio. "Molecular modelling on binding associations of anions to synthetic receptors". PhD, 2010. http://hdl.handle.net/10773/3211.
Activities

Oral presentation

Presentation title Event name
Host (Event location)
2019/11/11 Computational Chemistry and Protein Design Center for Integrative Proteomics Research
Department of Chemistry & Chemical Biology, Rutgers University (Piscataway, New Jersey, United States)
2019/06/11 Machine learning in contemporary computational mateiral science Jornadas do CICECO 2019
CICECO (Aveiro, Portugal)
2018/05/15 Computational optimization of bioadsorbents for the removal of pharmaceuticals from water 6PYCheM - 6th Portuguese Young Chemists Meeting
(Setubal, Portugal)
2018/01/25 Deepshifts Encontro sobre Estratégias Inteligentes para Química Computacional
Dep. Química - Universidade de Coimbra (Coimbra, Portugal)
2017/09 Distributed deployment and monitoring of peptide conformational sampling MACC_17: Methods And Applications In Computational Chemistry
Dep. Química - Universidade de Coimbra (Coimbra, Portugal)
2017/03/03 Computational optimisation of bio-adsorbents for the removal os pharmaceuticals from water Computer Modeling and Simulation day
University of Aveiro (Portugal)
2017/03/03 Formation of protein aggregates in presence of ionic liquids Computer Modeling and Simulation day
University of Aveiro (Portugal)
2016/07/07 Understanding the photo-activity of DSSC dyes using DFT Computational Approaches to Sciences & Engineering - CASE-2016
(Aveiro, Portugal)
2014/09 NMR Crystallography VII Biennial Meeting of the Nuclear Magnetic Resonance Group of the Spanish Royal Society of Chemistry / IV Iberian NMR Meeting / VI Ibero-American NMR Meeting
( Alcalá de Henares, Madrid, Spain)
2014/02/02 Computational chemistry: compute before or after?
Universidade Nova de Lisboa (Lisbon, Portugal)
2013/05 Computational tools for crystal structure determination with solid-state NMR 11º Encontro Nacional de Química-Física
Faculdade de Ciências da Universidade do Porto (Porto, Portugal)
2012/09 NMR Crystallography: chemical shift driven crystal structure determination of amoxicillin trihydrate 3rd SMARTER Crystallography Workshop
University of Versailles Saint-Quentin-en-Yvelines (Versailles, France)
2012/02/02 NMR Crystallography: application to solid hydrated pharmaceuticals BRUKER user´s meeting
Bruker (Lisboa, Portugal)
2012/02 NMR Crystallography of amoxicillin trihydrate 2nd PTNMR Meeting ­
(Lisboa, Portugal)
2011/02 DFT calculation of NMR parameters in solids DFT@PT
Universidade de Coimbra (Coimbra, Portugal)
2010/11 DFT calculation of NMR chemical shifts in solids: application to pharmaceuticals XVI Encontro Luso-Galego de Química
Sociedade Portuguesa de Química (Aveiro, Portugal)

Supervision

Thesis Title
Role 		Degree Subject (Type)
Institution / Organization
2019/01 - Current Research fellow - Modeling the synthesis of SILica materials VIA multiscale computer simulations (SILVIA)
Co-supervisor of Marcos Andre Pinto de Carvalho
Universidade de Aveiro CICECO, Portugal
2018/09 - Current PhD - de-novo computational design of peptides for the specific and selective recognition of small molecules
Supervisor of José Manuel Santos Pereira
 Bioquímica (PhD)
Universidade de Aveiro, Portugal
2019/02/01 - 2019/07 BSc - Computational prediction of protein folding for design of synthetic peptides
Supervisor of Henrique Miguel Dias Ferreira Rocha
 Bioquímica (Degree)
Universidade de Aveiro, Portugal
2019/02 - 2019/07 BSc - Computational prediction of protein folding for design of synthetic peptides
Supervisor of Maria Ribeiro Vieira
Biotecnologia (Degree)
Universidade de Aveiro, Portugal
2019/02 - 2019/07 BSc - Development of a molecular docking tool for materials
Supervisor of Hugo Fernando Ferreira de Resende
 Engenharia Computacional (Degree)
Universidade de Aveiro, Portugal
2019/02 - 2019/07 BSc - Molecular modelling of the interaction between TCA and cork in wine
Co-supervisor of Diogo Filipe Martins Lopes
 Bioquímica (Degree)
Universidade de Aveiro, Portugal
2017/09 - 2018/12 MSc - Desenvolvimento Computacional de uma Ferramenta Preditiva do Folding de Proteínas
Supervisor of LUÍS PEDRO CARDOSO GONÇALVES
 Bioquímica (Master)
Universidade de Aveiro, Portugal
2018/01 - 2018/08 Research Fellow - Implementation of a distributed computation system for conformational optimisation of molecular systems
Supervisor of José Manuel Santos Pereira
Universidade de Aveiro CICECO, Portugal
2018/02 - 2018/07 BSc - Molecular-modelling of the encapsulation mechanism of pharmaceuticals into cyclodextrins
Supervisor of Rafaela Margarida Cura Ferrão
 Bioquímica
Universidade de Aveiro, Portugal
2017/07 - 2017/12 Research Fellow - Desenho e estudo in silico , usando cálculos ab initio e DFT, de novos corantes para eventual aplicação em painéis solares do tipo DSSC (Dye-Sensitized Solar Cells)
Supervisor of Marcos André Pinto de Carvalho
Universidade de Aveiro CICECO, Portugal
2017/01 - 2017/06 Research Fellow - in silicon design of receptors for anion recognition
Supervisor of Joana Filipa Monteiro de Sousa
2017/01 - 2017/06 Research Fellow - Desenho e estudo in silico , usando cálculos ab initio e DFT, de novos corantes para eventual aplicação em painéis solares do tipo DSSC (Dye-Sensitized Solar Cells)
Supervisor
Universidade de Aveiro CICECO, Portugal
2017 - 2017 MSc - Formação de Agregados Proteicos na Presença de Líquidos Iónicos e a Aplicação de Simulações de Dinâmica Molecular
Supervisor of ANA FILIPA CORREIA SANTOS RUFINO
 Bioquímica (Master)
Universidade de Aveiro, Portugal
2017 - 2017 MSc - Otimização Computacional de Bioadsorventes para a Remoção de Fármacos da Água
Supervisor of JOSÉ MANUEL SANTOS PEREIRA
 Biotecnologia (Master)
Universidade de Aveiro, Portugal
2016/03 - 2016/09 Research Fellow - Estudo computacional das propriedades fotoquímicas de corantes para células solares
Supervisor
Universidade de Aveiro CICECO, Portugal
2016/01 - 2016/06 Research Fellow -Estudo computacional das propriedades fotoquímicas de corantes para células solares
Supervisor of Marcos André Pinto de CArvalho
Universidade de Aveiro CICECO, Portugal

Event organisation

Event name
Type of event (Role) 		Institution / Organization
2012/09 - Current IV Ibero-American NMR Meeting - VI GERMN Bienal Meeting - III Iberian NMR Meeting (2012/09)
Congress (Member of the Organising Committee)
 Sociedade Portuguesa de Química, Portugal

Universidade de Aveiro, Portugal
2012/05 - Current ChemRUS 2012 - an anual chemistry video competition for secondary school students (1st edition) (2012/05)
Other (Co-organisor)
 Sociedade Portuguesa de Química, Portugal
2010/04/21 - 2010/04/23 2PYCheM - 2nd Portuguese Young Chemist Meeting (2010/10/21)
Congress (Member of the Organising Committee)
 Sociedade Portuguesa de Química, Portugal

Event participation

Activity description
Type of event 		Event name
Institution / Organization
2018/10/06 - Current DSPT Day 2018 - DSPT Day is an independent and international conference in Portugal dedicated exclusively to topics related with Data Science, bringing together professionals, companies, trainers and enthusiasts of related fields.
Conference
 DSPT Day 2018
DSPT Data Science Portugal - Associação Portuguesa de Ciência de Dados, Portugal

Association member

Society Organization name Role
2010 - Current Sociedade Portuguesa de Química member

Course / Discipline taught

Academic session Degree Subject (Type) Institution / Organization
2019 - Current Fundamentals of Chemistry for Biomedicine Ciências Biomédicas (Licenciatura) Universidade de Aveiro Departamento de Ciências Médicas, Portugal

Universidade de Aveiro, Portugal
2019 - Current Laboratory of Computation and Scientific Visualisation Engenharia Computacional (Mestrado integrado) Universidade de Aveiro, Portugal

Universidade de Aveiro Departamento de Física, Portugal
2019/02/27 - 2019/03/13 Python for data science (Workshop) (Outros)
2018 - 2019 Elements of Physical-Chemistry (Licenciatura) Universidade de Aveiro, Portugal
2017 - 2018 Elements of Physical-Chemistry (Licenciatura) Universidade de Aveiro, Portugal
2016 - 2017 Elements of Physical-Chemistry (Licenciatura) Universidade de Aveiro, Portugal

Evaluation committee

Activity description
Role 		Institution / Organization Funding entity
2014/05 - Current ChemRUS 2014 - an anual chemistry video competition for secondary school students
Evaluator
 Sociedade Portuguesa de Química, Portugal
2012/05 - Current ChemRUS 2012 - an anual chemistry video competition for secondary school students
Evaluator
 Sociedade Portuguesa de Química, Portugal

Interview (tv / radio show)

Program Topic
2013/04/13 - Current CLICK - Antena 1 strategies for the development of new pharmaceuticals (with emphasis on solid-state NMR as a tool to derive crystal packing)

Journal scientific committee

Journal title (ISSN) Publisher
2016/10 - 2019/12 Química Boletim da Sociedade Portuguesa de Química (0870-1180) Sociedade Portuguesa de Química

Other jury / evaluation

Activity description Institution / Organization
2015/07 - Current Participation in ca. 30 research grant juries