Jorge Alí-Torres, Ph.D. - Quantum and Computational Chemistry

Jorge Alí-Torres, Ph.D.
Curriculum Vitae (December 2015)
General Information
Current Assistant Professor of Chemistry, Universidad Nacional de Colombia, Sede
position Bogotá.
Address Unidad Camilo Torres, Bloque B9, Off. 3B2.
Date and March 3rd , 1984, Valledupar, Colombia.
place of birth
Contact E-mail, [email protected], tel. +57 (1) 316 5000 ext.: 10608.
Education
2008-2011 Ph.D. in Theoretical and Computational Chemistry, Universitat Autònoma
de Barcelona, Barcelona, Spain.
Thesis Supervisors: Mariona Sodupe and Luis Rodríguez-Santiago.
Thesis grade: Excellent, Cum Laude.
2007-2008 Master’s Degree in Theoretical and Computational Chemistry, Universitat Autònoma de Barcelona, Barcelona, Spain.
Thesis Supervisors: Mariona Sodupe and Luis Rodríguez-Santiago.
Thesis grade: Excellent.
2001-2006 Bs.C. in Chemistry, Universidad de Cartagena, Cartagena, Colombia.
Graduated with honors, being part of the top 10 scores in the Quality Examinations of
Higher Education Exam (ECAES-2005).
Professional Experience
Research
2015– Visiting Professor, Universitat Autònoma de Barcelona, Barcelona, Spain.
2015– Visiting Professor, Université de Bordeaux, Bordeaux, France.
2012–2014 Research Associate, Universitat Autònoma de Barcelona, Barcelona, Spain.
PI: Mariona Sodupe.
2011–2012 Research Associate, The City University of New York, New York, USA.
PI: Joseph J. Dannenberg.
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2007–2011 Personnel Research in Trainning, Universitat Autònoma de Barcelona,
Barcelona, Spain.
Supervisors: Mariona Sodupe and Luis Rodríguez-Santiago.
Teaching
2012–2014 Lecturer, Universitat Autònoma de Barcelona, Barcelona, Spain.
2009–2011 Teacher assistant, Universitat Autònoma de Barcelona, Barcelona, Spain.
Thesis Supervision
2012–2013 Master’s thesis, Universitat Autònoma de Barcelona, Barcelona, Spain, Ms. C.
student: Andrea Mirats.
Grade: excellent
2015– Master’s thesis, Universidad Nacional de Colombia, Bogota, Colombia, Ms. C.
student: Diego Chaparro.
Peer Reviewer
2013– Invited reviewer, Theoretical Chemistry Accounts, Computational Chemistry
and Ciencia en Desarrollo.
Languages
Spanish Native
English Advanced
Catalan Advanced
Publications
Full Papers in International Journals
1. "Dioxygen activation in Cu-amyloid β complex”. A. Mirats, J. Alí-Torres, L. Rodríguez-Santiago,
M. Sodupe and G. La Penna. Phys. Chem. Chem. Phys.,2015, 17 (41), 27270-27274.
2. “Coordination properties of metal chelator clioquinol to Zn2+ studied by static DFT and ab
initio molecular dynamics” L. Rodríguez-Santiago, J. Alí-Torres, P. Vidossich and M. Sodupe.
Phys. Chem. Chem. Phys., 2015, 17, (20), 13582-13589.
3. "Modelling Cu2+ -Aβ complexes from computational approaches”. J. Alí-Torres, A. Mirats, J.D.
Maréchal, L. Rodríguez-Santiago, and M. Sodupe. AIP Advances, 2015, 5, 092402.
4. “Thioflavin-based molecular probes for application in Alzheimer’s disease: from in silico to
in vitro models” C. Rodriguez-Rodriguez, M.A. Telpoukhovskaia, J. Alí-Torres, L. RodríguezSantiago, Y. Manso, G. A. Bailey, J. Hidalgo, M. Sodupe, and C. Orvig. Metallomics, 2015, 7,
(1), 78-87.
5. “3D structures and redox potentials of Cu2+ –Aβ(1–16) complexes at different pH: a computa-
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tional study” J. Alí-Torres, A. Mirats, J.D. Maréchal, L. Rodríguez-Santiago, and M. Sodupe.
J. Phys. Chem. B., 2014, 118, (18), 4840-4850.
6. “Capping amyloid β-sheets of the τ -amyloid structure VQIVYK with hexapeptides designed to
arrest growth. An ONIOM and density functional theory study” J.A. Plumley, J. Alí-Torres, G.
Pohl, and J.J. Dannenberg. J. Phys. Chem. B., 2014, 118, (12), 3326-3334.
7. “C3-Hydroxy-4-pyridinone derivatives as metal ion and amyloid binding agents” M. A. Telpoukhovskaia,
C. Rodríguez-Rodríguez, J. F. Cawthray, L. E. Scott, B.DG. Page, J. Alí-Torres, M. Sodupe, G.
A. Bailey, B. O. Patrick, and C. Orvig. Metallomics, 2014, 6, (2), 249-262.
8. “Insights on the binding of thioflavin derivative markers to amyloid-like fibril models from
quantum chemical calculations” J. Alí-Torres, A. Rimola, C. Rodríguez-Rodríguez, L. RodríguezSantiago, and M. Sodupe. J. Phys. Chem. B., 2013, 117 (22), 6674-6680.
9. “The folding of Acetyl(Ala)28NH2 and Acetyl(Ala)40NH2 extended strand peptides into antiparallel β-sheets. A density functional theory study of β-sheets with β-turns” J. Alí-Torres,
and J.J. Dannenberg. J. Phys. Chem. B., 2012, 116 (48), 14017-14022.
10. “Density functional theory study of β-hairpins in antiparallel β-sheets, a new classification based
upon H-bond topology” D. Roy, G. Pohl, J. Alí-Torres, M. Marianski, and J.J. Dannenberg.
Biochemistry., 2012, 51 (27), 5387-5393.
11. “Three dimensional models of Cu2+ -Aβ(1–16) complexes from computational approaches” J.
Alí-Torres, J.D. Maréchal, L. Rodríguez-Santiago, and M. Sodupe. J. Am. Chem. Soc., 2011,
133 (38), 15008-15014.
12. “Ab initio design of chelating ligands relevant to Alzheimer’s disease: influence of metalloaromaticity” A. Rimola, J. Alí-Torres, C. Rodríguez-Rodríguez, J. Poater, E. Matito, M. Sola, and
M. Sodupe. J. Phys. Chem. A., 2011, 115 (45), 12659-12666.
13. “Structures and stabilities of Fe2+/3+ complexes relevant to Alzheimer’s disease: an ab initio
study” J. Alí-Torres, L. Rodriguez-Santiago, M. Sodupe, and A. Rauk. J. Phys. Chem. A.,
2011, 115 (45), 12523-12530.
14. “In silico strategies for the selection of chelating compounds with potential application in
metal-promoted neurodegenerative diseases” C. Rodríguez-Rodríguez, A. Rimola, J. Alí-Torres,
M. Sodupe, and P. González-Duarte. J. Comp-Aided. Mol. Des., 2011, 25 (1),21-30.
15. “Computational calculations of pK a values of imidazole in Cu(II) complexes of biological
relevance” J. Alí-Torres, L. Rodriguez-Santiago, and M. Sodupe. Phys. Chem. Chem. Phys.,
2011, 13 (17),7852-7861.
16. "Density Functional Theory (DFT) study of β-Hairpins in Antiparallel β-Sheets: the effects of
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Single and Double Amino Acid Residue Mutations”. D. Roy, B. Demoulin, G. Pohl, J. Alí-Torres,
A. Asensio, and J.J. Dannenberg. Submitted to J. Chem. Phys., 2015.
Conference Proceedings
17. “Computational simulations of copper complexes relevant to Alzheimer’s disease” J. Alí-Torres,
J-D. Marechal, A. Mirats, C. Rodríguez-Rodríguez, L. Rodríguez-Santiago, and M. Sodupe AIP.
Conf. Proc., 2014, 1618 (106), 106-108.
18. “Insights on the binding of thioflavin derivative markers to amyloid fibril models and Aβ(1-40)
fibrils from computational approaches” J. Alí-Torres, A. Rimola, C. Rodriguez-Rodríguez, L.
Rodríguez-Santiago and M. Sodupe. AIP. Conf. Proc., 2014, 1618 (128), 128-129.
19. “Computed standard reduction potentials of Cu2+ -Aβ(1-16) complexes at different pH values”
L. Rodriguez, A. Mirats, J. Alí-Torres, J.D. Marechal, and M. Sodupe. J. Biol. Inorg. Chem.,
2014, 17, S296-S296.
20. “Redox properties of Cu2+ -Aβ(1-16) complexes involved in Alzheimer’s disease” J. Alí-Torres,
A. Mirats, J.D. Maréchal, L. Rodríguez-Santiago, and M. Sodupe. Bioinorg. Reac. Mec., 2014,
9, S11–S12.
21. “Computational three-dimensional models of Cu2+ -Aβ(1-16) systems at different pH” A. Mirats,
J. Alí-Torres, J.D. Maréchal, L. Rodríguez-Santiago, and M. Sodupe. Bioinorg. Reac. Mec.,
2014, 9, S72–S73.
Publications in Local Journals
22. “Estrategias in silico para el diseño y selección de compuestos con potencial aplicación en la
enfermedad de Alzheimer” C. Rodríguez-Rodríguez, A. Rimola, J. Alí-Torres, M. Sodupe, and
P. González-Duarte. LifeSciencesLab., 2011, 10, 66-68.
23. “Nanotecnología: la vida vista desde la escala atómica.” Jorge I. Alí T., Elkin A. Tilvez, Emiliano
R. Martínez Serrano, Ricardo Vivas. Revista Chymeia., 2007, 7, 29-32.
Research Book (Ph.D. Thesis)
24. “Estudio teórico de la estructura electrónica y molecular de complejos de Cu1+/2+ y Fe2+/3+
relevantes en la enfermedad de Alzheimer” J. Alí-Torres, L. Rodríguez-Santiago and M. Sodupe.
Ed: Consorci de Serveis Universitaris de Catalunya (CSUC) , 2011, ISBN: 9788449043284.
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Contributions to Conferences and Seminars
Oral contributions
1. “Insigths on the binding of thioflavin derivative markers to amyloid fibril models and Aβ(1-40)
fibrils from computational approaches” J. Alí-Torres, A. Rimola, C. Rodriguez-Rodríguez, L.
Rodríguez-Santiago and M. Sodupe. International Conference of Computational Methods in
Sciences and Engineering 2014 (ICCMSE 2014), 2014, Athens, Greece.
2. “Redox properties of Cu2+ -Aβ(1-16) complexes involved in Alzheimer’s disease.” J. Alí-Torres,
A. Mirats, J-D. Maréchal, L. Rodríguez-Santiago, and M. Sodupe. Redox Modulation of Health
and Disease: From Inorganic Chemistry to Translational Medicine. Satellite Conference of
ICBIC 16, 2013, Erlangen-Nürnberg, Germany.
3. “Theoretical calculation of the standard reduction potentials of Cu2+ -Aβ(1-16) complexes at
different pH.” J. Alí-Torres, A. Mirats, J-D. Maréchal, L. Rodríguez-Santiago, and M. Sodupe.
XXXIX Congress of Theoretical Chemists of the Latin Expression, 2013, Granada, Spain.
4. “Models Computacionals dels complexos Cu2+ -Aβ(1-16) amb relevància en la malaltia d’Alzheimer.”
J. Alí-Torres, A. Mirats, J-D. Maréchal, L. Rodríguez-Santiago, and M. Sodupe. XXVIIena
Reunió Anual de la Xarxa de Referència de Química Teòrica i Computacional, 2011, Tarragona,
Spain.
5. “Models Computacionals dels complexos Cu2+ -Aβ(1-16) amb relevància en la malaltia d’Alzheimer.”
J. Alí-Torres, A. Mirats, J-D. Maréchal, L. Rodríguez-Santiago, and M. Sodupe. Primeres
Jornades Doctorals del Departamento de Química, Universitat Autònoma de Barcelona, 2011,
Barcelona, Spain.
6. “Modelado por homología de la fosfolipasa A2 dependiente de calcio presente en rattus novergicus
usando servidores por homología vía internet.” J. Alí-Torres, J. M. Cabeza, E. Martínez-Serrano,
J. Méndez-Hurtado, R. Vivas-Reyes. XI Congreso Nacional de Estudiantes de Química, 2006,
Barranquilla, Colombia.
Invited talks
7. “Diseño in Silico de Agentes Multifuncionales con Potencial Aplicación en la Enfermedad de
Alzheimer.” Invited talk at Universidad ICESI, 2015, Cali, Colombia.
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8. “Diseño in Silico de Agentes Multifuncionales con Potencial Aplicación en la Enfermedad de
Alzheimer.” Invited talk at Universidad del Atlántico, 2015, Barranquilla, Colombia.
Poster contributions
9. “Computational modelling of copper complexes relevant to Alzheimer disease.” J. Alí-Torres,
A. Rimola, C. Rodríguez-Rodríguez, L. Rodríguez-Santiago, and M. Sodupe. XL Congreso de
Químicos Teóricos de Expresión Latina, 2014, Isla de San Cristobal, Ecuador.
10. “Insights on the binding of thioflavin derivative markers to amyloid monomers and fibril models from computational approaches.” J. Alí-Torres, A. Rimola, C. Rodríguez-Rodríguez, L.
Rodríguez-Santiago, and M. Sodupe. IRB Barcelona BioMed Conference on “Amyloid- and
Alzheimer’s Disease: From Fundamental Principles to Therapeutic Strategies, 2014, Barcelona,
Spain.
11. “Density functional theory study of β-hairpins in antiparallel βsheets. A new classification based
upon H-bond topology.” J. Alí-Torres, D. Roy, G. Pohl, M. Marianski, and J. J. Dannenberg.
2012 Summer Meeting of the New York Structural Biology Discussion Group, 2012,New York,
NY, USA.
12. “An ONIOM (B3LYP:AM1) study of β-sheets formation for polyalanines A28 and A40.” J.
Alí-Torres, and J. J. Dannenberg. 3rd New York Theoretical and Computational Chemistry
Conference, 2012,New York, NY, USA.
13. “An ONIOM (B3LYP:AM1) study of β-sheets formation for polyalanines A28.” J. Alí-Torres,
and J. J. Dannenberg. Marie Curie Nobel Centennial Symposium: An Intersection of Science,
Art and Thought, 2011,New York, NY, USA.
14. “Structure and redox properties of Cu2+ -Aβ(1-16) complexes from computational approaches.”
J. Alí-Torres, J-D. Marèchal, L. Rodríguez-Santiago, and M. Sodupe. Symposium honoring the
70th Birthday of Professor Joseph J. Dannenberg, 2011,New York, NY,USA.
15. “Structures and Stabilities of Fe2+/3+ Complexes Relevant to Alzheimer’s disease: An ab
Initio Study.” J. Alí-Torres, L. Rodríguez-Santiago, M. Sodupe, and A. Rauk. Ninth Triennial
Congress of the World Association of Theoretical and Computational Chemists (WATOC), 2011,
Santiago de Compostela, Spain.
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16. “Three Dimensional Models of Cu2+-Ab(1-16) Complexes from Computational Approaches.” J.
Alí-Torres, L. Rodríguez-Santiago, M. Sodupe, and A. Rauk. 5th Symposium on Theoretical
Biophysics, 2011, Madeira, Portugal.
17. “Binding Energies of Fe(III) with Ligands Relevant to Alzheimer’s Disease: An ab Initio Study.”
J. Alí-Torres, and A. Rauk. 17th Canadian Symposium on Theoretical Chemistry, 2010, Edmonton, Canada.
18. “Computational Calculations of pKa Values of Cu(II) Complexes of Biological Relevance.” J.
Alí-Torres, L. Rodríguez-Santiago, and M. Sodupe. Theoretical Chemistry: Modeling Reactivity
from Gas Phase to Biomolecules and Solids. Celebrating 25 Years of the Theoretical Chemistry
Network of Catalonia, 2009, Barcelona, Spain.
19. “Computational Study of the Interaction of Cu(II) with Ligands Relevant in Alzheimer’s Disease.”
J. Alí-Torres, L. Rodríguez-Santiago, and M. Sodupe. 6th Congress on Electronic Structure:
Principles and Applications-ESPA 2008 2009, Mallorca, Spain.
Research Grants
1. In Silico Design of Multifunctional Agents with Modulated RedOx Potentials with Potential
Application in the Treatment of Alzheimer’s Disease. Research Office - UNAL, 2015. Role:
Principal Investigator.
2. Atomistic insights on Amyloid-β Detection, Toxicity and Aggregation from Computational
Simulations. Spanish Ministry of Economics, 2015. Role: Associated Investigator.
Event Organizations
1. “3rd School of Computational Chemistry in the Americas (PREFALC 2015)” 2015, Bogota,
Colombia. Role: local organizing committee member.
2. “XIII Colombian Chemistry Conference” 2004, Cartagena, Colombia. Role: supporting committee member.
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Academic Awards and Scholarships
1. Poster Prize. 6th Congress of the World Association of Theoretical and Computational Chemists
(WATOC), 2011.
2. Cum laude mention in the doctoral thesis. Autonomous University of Barcelona, 2011.
3. Fellowship for a stay of research at the University of Calgary (Calgary, Alberta, Canada).
Spanish Ministry of Science and Innovation, 2010.
4. Ph.D. Fellowship of the Spanish Personnel Research Training Program. Spanish Ministry of
Science and Innovation, 2007.
5. Diploma of Honor to be part of the top 10 scores in Colombia in the "Higher Education Quality
Examination" in chemistry (2005). National Ministry of Education and Colombian Institute for
the Fomenting of Higher Education, 2006.
6. Diploma of Honor for the best result in chemistry for the University of Cartagena in the “Higher
Education Quality Examination” (2005). University of Cartagena, 2006.
7. Diploma of Honor for best grade point average in the academic years 2004-2005 and 2005-2006;
and second grade point average in the academic years 2002-2003 and 2003-2004.
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