natalia.cordeiro

Maria Natália Dias Soeiro Cordeiro
Associate Professor
Integrated Member
Research Group
Theoretical & Computational Biochemistry
Departamento de Química e Bioquímica, Faculdade de Ciências da Universidade do Porto, Rua do Campo Alegre, 4169-007 Porto, Portugal
220 402 502
- ext 30502
Research Interests
Main publications
1. Calculation of the Intrinsic Solvation Free Energy Profile of Methane across a Liquid/Liquid Interface in Computer Simulations, M. Darvas, M. Jorge, M.N.D.S. Cordeiro, P. Jedlovszky, J. Mol. Liq., 189, 39 (2014).

2. Chemoinformatics Profiling of Ionic Liquids - Automatic and Chemically Interpretable Cytotoxicity Profiling, Virtual Screening and Cytotoxicophore Identification, Maykel Cruz-Monteagudo, E. Ancede-Gallardo, M. Jorge, M.N.D.S. Cordeiro, Toxicol. Sci., 136, 548 (2013).

3. TI TOPS-MODE model of multiplexing neuroprotective effects of drugs and
experimental-theoretic study of new 1,3-rasagiline derivatives
potentially useful in neurodegenerative diseases,
L. Feng
, M.N.D.S. Cordeiro, N. Alonso, X. Garcia-Mera, O. Caamano, F.J.
Romero-Duran, M. Yanez, H.
Gonzalez-Diaz, Bioorg. Med. Chem. 21, 1870 (2013).

4. Model for High-Throughput Screening of Multi-Target Drugs in Chemical Neurosciences; Synthesis, Assay and Theoretic Study of Rasagiline Carbamates, N. Alonso, O. Caamaño, F. Romero-Duran, F. Luan, M.N.D.S. Cordeiro, M. Yáñez, H. González-Díaz, X. García-Mera, ACS Chem. Neurosci. 4, 1393 (2013).


5. Calculation of the Intrinsic Solvation Free Energy Profile of an Ionic Penetrant Across a Liquid-Liquid Interface with Computer Simulations, M. Darvas, M. Jorge, M.N.D.S. Cordeiro, S.S. Kantorovich, M. Sega, P. Jedlovszky, J. Phys. Chem. B 117, 16148 (2013).

6. 3D-QSAR Methodologies and Molecular Modeling in Bioinformatics for the Search of Novel Anti-HIV Therapies: Rational Design of Entry Inhibitors, A. Speck-Planche, V.V. Kleandrova, M.T. Scotti, M.N.D.S. Cordeiro, Curr. Bioinform. 8, 452 (2013).

7. Challenging the Limits of Detection of Sialylated Thomsen-Friedenreich Antigens by in-gel Deglycosylation and Nano-LC-MALDI-TOF-MS, A. Almeida, J.A. Ferreira, F. Teixeira, C. Gomes, M.N.D.S. Cordeiro, H. Osório, L.L. Santos, C.A. Reis, R. Vitorino, F. Amado, Eletrophoresis 34, 2337 (2013).

8. Simultaneous Modeling of Antimycobacterial Activities and ADMET Profiles: A Chemoinformatic Approach to Medicinal Chemistry, A. Speck-Planche, M.N.D.S. Cordeiro, Curr. Top. Med. Chem. 13, 1656 (2013)0

9. A DFT Study of the Adsorption of D-(L-)Cysteine on Flat and Chiral Stepped Gold Surfaces, J.L.C. Fajín, J.R.B. Gomes, M.N.D.S. Cordeiro, Langmuir 29, 8856 (2013).

10. Electrochemical Oxidation of Tamoxifen Revisited, J.M.P.J. Garrido, E. Quezada, J.L.C. Fajín, M.N.D.S. Cordeiro, E.M.P.J. Garrido, F. Borges, Int. J. Electrochem. Sci. 8, 5710 (2013).

11. On the Mechanism of Aziridination of Styrene Catalyzed by Copper(I) Bis(Oxazoline, M.M. Montero-Campillo, M.N.D.S. Cordeiro, Int. J. Quantum Chem. 113, 2002 (2013).

12. Recent Advances on QSAR-Based Profiling of Agonist and Antagonist A3 Adenosine Receptor Ligands, C. Deng, F. Luan, M. Cruz-Monteagudo, F. Borges, M.N.D.S. Cordeiro, Curr. Top. Med. Chem. 13, 1048 (2013).

13. DFT Study on the Reaction of O2 Dissociation Catalyzed by Gold surfaces Doped with Transition Metal Atoms, J.L.C. Fajín, M.N.D.S. Cordeiro, J.R.B. Gomes, App. Catal. A - Gen. 458, 90 (2013)..

14. Unified Multi-Target Approach for the Rational in silico Design of Anti-Bladder Cancer Agents, A. Speck-Planche, V.V. Kleandrova, F. Luan, M.N.D.S. Cordeiro, Anti Canc. Agents Med. Chem. 13, 791 (2013).

15. Chemoinformatics for Rational Discovery of Safe Antibacterial Drugs: Simultaneous Predictions of Biological Activity against Streptococci and Toxicological Profiles in Laboratory Animals, A. Speck-Planche, V.V. Kleandrova, M.N.D.S. Cordeiro, Bioorg. Med. Chem. 21, 2727 (2013).

16. Review of QSAR/QSPR Studies of Dyes: Recent Advances and Perspectives, F. Luan, X. Xu, H. Liu, M.N.D.S. Cordeiro, Color. Technol. 129, 173 (2013).

17. Aza-Diels-Alder Addition of Cyclopentadiene to Propinylimineglyoxylates, F. Teixeira, A. Melo, M.N.D.S. Cordeiro, Comp. Theor. Chem. 1012, 54 (2013).

18. QSAR Modeling for the Antimalarial Activity of 1, 4-Naphthoquinonyl Derivatives as Potential Antimalarial Agents, F. Luan, X. Xu, M.N.D.S. Cordeiro, H. Liu, X. Zhang, Curr. Comput.-Aided Drug Des. 9, 95 (2013).

19. Desirability-based Multi-criteria Virtual Screening of Selective Antimicrobial Cyclic B-Hairpin Cationic Peptidomimetics, M. Cruz-Monteagudo, Y. Romero, M.N.D.S. Cordeiro, F. Borges, Curr. Pharm. Des. 19, 2148 (2013).

20. Multi-Target Inhibitors for Proteins Associated with Alzheimer: In silico Discovery Using Fragment-Based Descriptors,A. Speck-Planche, V.V. Kleandrova, F. Luan, M.N.D.S. Cordeiro, Curr. Alzheimer Res. 10, 117 (2013).

21. New Insights toward the Discovery of Antibacterial Agents: Multi-Tasking QSBER Model for the Simultaneous Prediction of Antituberculosis Activity and Toxicological Profiles of Drugs, A. Speck-Planche, V.V. Kleandrova, M.N.D.S. Cordeiro, Eur. J. Pharm. Sci. 48, 812 (2013).

22. A DFT study of the NO Dissociation on Gold Surfaces Doped with Transition Metals, J.L.C. Fajín, M.N.D.S. Cordeiro, J.R.B. Gomes, J. Chem. Phys. 138, 074701 (2013).

23. Prediction of the Baseline Toxicity of Non-Polar Narcotic Chemical Mixtures by QSAR Approach, F. Luan, X. Xua, M.N.D.S. Cordeiro, H. Liu, X. Zhang, Chemosphere 90, 1980 (2013).

24. Computational and Experimental Study of the Effect of PEG in the Preparation of Damascenone-Imprinted Xerogels, M. Azenha, B. Szefczyk, D. Loureiro, P. Kathirvel, A.F. Silva, M.N.D.S. Cordeiro, Langmuir, 29, 2024 (2013).

25. Combining QSAR Models for Modeling the Human Monoamine Oxidase Inhibitory Activity, A.M. Helguera, A. Pérez-Garrido, A. Gaspar, J. Reis, F. Cagide, D. Vina, M.N.D.S. Cordeiro, F. Borges, Eur. J. Med. Chem. 59, 75 (2013).

26. Computer-Aided Drug Design, Synthesis and Evaluation of New Anti-Cancer Drugs, M.N.D.S. Cordeiro, A. Speck-Planche, Curr. Top. Med. Chem. 12, 2703 (2012).

27. Abelson Tyrosine-Protein Kinase 1 as Principal Target for Drug Discovery against Leukemias. Role of the Current Computer-Aided Drug Design Methodologies, A. Speck-Planche, F. Luan, M.N.D.S. Cordeiro, Curr. Top. Med. Chem. 12, 2745 (2012).

28. QSAR Studies of PTP1B Inhibitors of 1, 2-Naphthoquinone Derivatives, F. Luan, X. Xu, H. Liu, M.N.D.S. Cordeiro, X. Zhang, Lett. Drug Des. Discov. 9, 915 (2012).

29. Density Functional Theory Model Study of Size and Structure Effects on Water Dissociation by Platinum Nanoparticles, J.L.C. Fajín, A. Bruix, M.N.D.S. Cordeiro, J.R.B. Gomes, F. Illas, J. Chem. Phys. 137, 034701 (2012).

30. Rational Drug Design for Anti-Cancer Chemotherapy: Multi-Target QSAR Models for the in silico Discovery of Anti-Colorectal Cancer Agents, A. Speck-Planche, V.V. Kleandrova, F. Luan, M.N.D.S. Cordeiro, Bioorg. Med. Chem. 20, 4848 (2012).

31. Ligand-Based Approach for the in silico Discovery of Multi-Target Inhibitors for Proteins Associated with HIV Infection, A. Speck-Planche, V.V. Kleandrova, F. Luan, M.N.D.S. Cordeiro, Mol. Biosyst. 3, 2188 (2012).

32. Chemoinformatics in Anti-Cancer Chemotherapy: Multi-Target QSAR Model for the in silico Discovery of Anti-Breast Cancer Agents, A. Speck-Planche, V.V. Kleandrova, F. Luan, M.N.D.S. Cordeiro, Eur. J. Pharm. Sci. 47, 273 (2012).

33. The Impact of Triamcinolone-Acetonide in Early Breast Capsule Formation in a Rabbit Model, M. Marques, S. Brown, M.N.D.S. Cordeiro, P.R. Pereira, A.G. Rodrigues, J. Amarante, Aesth. Plast. Surg. 36, 986 (2012).

34. In silico Discovery and Virtual Screening of Multi-Target Inhibitors for Proteins in Mycobacterium Tuberculosis, A. Speck-Planche, V.V. Kleandrova, F. Luan, M.N.D.S. Cordeiro, Comb. Chem. High T. Scr. 15, 666 (2012).

35. Desirability-Based Multi-Objective QSAR in Drug Discovery, M. Cruz-Monteagudo, M.N.D.S. Cordeiro, E. Tejera, E.R. Dominguéz, F. Borges, Mini-Rev. Med. Chem. 12, 920 (2012).

36. Discovery of MAO-B Inhibitors - Present Status and Future Directions. Part I: Oxygen Heterocycles and Analogues, A.M. Helguera, G.P. Machado, M.N.D.S. Cordeiro, F. Borges, Mini-Rev. Med. Chem. 12, 907 (2012).

37. QSAR Studies of PTP1B Inhibitors: Recent Advances and Perspectives, F. Luan, X. Xu, H. Liu, M.N.D.S. Cordeiro, X. Zhang, Curr. Med. Chem. 19, 4208 (2012).

38. Chemoinformatics in Multi-Target Drug Discovery for Anti-Cancer Therapy: In silico Design of Potent and Versatile Anti-Brain Tumor Agents, A. Speck-Planche, V.V. Kleandrova, F. Luan, M.N.D.S. Cordeiro, Anti-Canc. Agents Med. Chem. 12, 678 (2012).

39. Predicting Multiple Ecotoxicological Profiles in Agrochemical Fungicides: A Multi-Target Chemoinformatic Approach Using Substructural Descriptors, A. Speck-Planche, V.V. Kleandrova, F. Luan, M.N.D.S. Cordeiro, Ecotoxicol. Environ. Saf. 80, 308 (2012).

40. Discovery of Anti-Alzheimer Agents: Current Ligand-Based Approaches toward the Design of Acetylcholinesterase Inhibitors, A. Speck-Planche, F. Luan, M.N.D.S. Cordeiro, Mini-Rev. Med. Chem. 12, 583 (2012).

41. Water Dissociation on Bimetallic Surfaces: General Trends, J.L.C. Fajín, M.N.D.S. Cordeiro, J.R.B. Gomes, J. Phys. Chem. C 116, 10120 (2012).

42. On the Need for Spin Polarization in Heterogeneously Catalyzed Reactions on Non-Magnetic Metallic Surfaces, J.L.C. Fajín, M.N.D.S. Cordeiro, J.R.B. Gomes, F. Illas, J. Chem. Theor. Comput. 8, 1737 (2012).

43. Unraveling the Mechanism of the NO Reduction by CO on Gold Based Catalysts, J.L.C. Fajín, M.N.D.S. Cordeiro, J.R.B. Gomes, J. Catal. 289, 11 (2012).

44. Role of QSAR Methodologies toward the Discovery of New Anti-Alzheimer Agents: Futures Perspectives, A. Speck-Planche, F. Luan, M.N.D.S. Cordeiro, Curr. Med. Chem. 19, 1635 (2012).

45. Recent Advances on A3 Adenosine Receptor Ligands by QSAR Tools, F. Luan, F. Borges, M.N.D.S. Cordeiro, Curr. Top. Med. Chem. 12, 878 (2012).

46. Computer-Aided Drug Design Methodologies toward the Design of Anti-Hepatitis C Agents, A. Speck-Planche, M.N.D.S. Cordeiro, Curr. Top. Med. Chem. 12, 802 (2012).

47. A Systematic Molecular Simulation Study of Ionic Liquid Surfaces using Intrinsic Analysis Methods, G. Hantal, I. Voroshylova, M.N.D.S. Cordeiro, M. Jorge, Phys. Chem. Chem. Phys. 14, 5200 (2012).

48. Molecular Dynamics Study of Poly(ethylene oxide) Chains Densely Grafted on Siloxane Surface in Dry Conditions, Z. Benková, M.N.D.S. Cordeiro, J. Phys. Chem. C 116, 3576 (2012).

49. Ionic and Radical Adsorption on the Au(hkl) surfaces: a DFT Study, A.M. Pessoa, J.L.C. Fajín, J.R.B. Gomes, M.N.D.S. Cordeiro, Surf. Sci. 606, 69 (2012).

50. Catalytic Reactions on Model Gold Surfaces: Effect of Surface Steps and of Surface Doping, J.L.C. Fajín, M.N.D.S. Cordeiro, J.R.B. Gomes, Catalysts 40, 1 (2011).

51. Jointly Handling Potency and Toxicity of Antimicrobial Peptidomimetics by Simple Rules from Desirability Theory and Chemoinformatics, M. Cruz-Monteagudo, F. Borges, M.N.D.S. Cordeiro, J. Chem. Inf. Mod. 51, 3060 (2011).

52. Current Computational Approaches Toward the Rational Design of New Insecticidal Agents, A. Speck-Planche, M.N.D.S. Cordeiro, L. Guilarte-Montero, R. Yera-Bueno, Curr. Comput.-Aided Drug Des. 7, 304 (2011).

53. Current Drug Design of Anti-HIV Agents Through the Inhibition of C-C Chemokine Receptor Type 5, A. Speck-Planche, M.N.D.S. Cordeiro, Curr. Comput.-Aided Drug Des. 7, 238 (2011).

54. Two New Parameters Based on Distances in a Receiver Operating Characteristic Chart for the Selection of Classification Models, A. Pérez-Garrido, A.M. Helguera, F. Borges, M.N.D.S. Cordeiro, V. Rivero, A.G. Escudero, J. Chem. Inf. Model. 51, 2746 (2011).

55. Affinity Prediction on A3 Adenosine Receptor Antagonists: The Chemometric Approach, F. Luan, A. Melo, F. Borges, M.N.D.S. Cordeiro, Bioorg. Med. Chem. 19, 6853 (2011).

56. Fragment-Based QSAR Model toward the Selection of Versatile anti-Sarcoma Leads, A. Speck-Planche, V.V. Kleandrova, F. Luan, M.N.D.S. Cordeiro, Eur. J. Med. Chem. 46, 5910 (2011).

57. What Does an Ionic Liquid Surface Really Look Like? Unprecedented Details from Molecular Simulations, G. Hantal, M.N.D.S. Cordeiro, M. Jorge, Phys. Chem. Chem. Phys. 13, 21230 (2011).

58. Multi-Target Drug Discovery in Anti-Cancer Therapy: Fragment-Based Approach toward the Design of Potent and Versatile Anti-Prostate Cancer Agents, A. Speck-Planche, V.V. Kleandrova, F. Luan, M.N.D.S. Cordeiro, Bioorg. Med. Chem. 19, 6239 (2011).

59. Molecular Dynamics Study of Water Interacting With Siloxane Surface Modified by Poly(Ethylene Oxide) Chains, Z. Benková, M.N.D.S. Cordeiro, J. Phys. Chem. C 115, 18740 (2011).

60. On the Theoretical Understanding of the Unexpected O2 Activation by Nanoporous Gold, J.L.C. Fajín, M.N.D.S. Cordeiro, J.R.B. Gomes, Chem. Comm. 47, 8403 (2011).

61. Animal Model of Implant Capsule Contracture: Effects of Chitosan, M. Marques, S.A. Brown, A.G. Rodrigues, P. Rodrigues-Pereira, M.N.D.S. Cordeiro, A. Morales-Helguera, M.L. Cobrado, L. Queirós, R. Freitas, J. Fernandes, J. Amarante, Aesthet. Surg. J. 31, 540 (2011).

62. Effects of Coagulase Negative Staphylococci and Fibrin on Breast Capsule Formation in a Rabbit Model, M. Marques, S.A. Brown, M.N.D.S. Cordeiro, P. Rodrigues-Pereira, M.L. Cobrado, A. Morales-Helguera, L. Queirós, A. Luís, R. Freitas, A. Gonçalves-Rodrigues, J. Amarante, Aesthet. Surg. J. 31, 420 (2011).

63. Solvation Free Energy Profile of the SCN- Ion Across the Water-1,2-Dichloroethane Liquid/Liquid Interface. A Computer Simulation Study, M. Darvas, M. Jorge, M.N.D.S. Cordeiro, P. Jedlovszky, J. Phys. Chem. C 115, 11140 (2011).

64. Molecular Dynamics Study of Hydrated Poly(ethylene oxide) Chains Grafted on Siloxane Surface, Z. Benková, B. Szefczyk, M.N.D.S. Cordeiro, Macromolecules, 44, 3639 (2011).

65. Hydration Structure of Cocaine and its Metabolites: A Molecular Dynamics Study, D. Rincón D., M. Jorge, M.N.D.S. Cordeiro, R.A. Mosquera, F. Borges, J. Sol. Chem. 40, 656 (2011).

66. Molecular Dynamics Simulations of Pre-Gelification Mixtures for the Production of Imprinted Xerogels, M. Azenha, B. Szefczyk, D. Loureiro, P. Kathirvel, M.N.D.S. Cordeiro, A. Fernando-Silva, Langmuir 27, 5062 (2011).

67. Physical Properties at the Base for the Development of an All-Atom Force Field for Ethylene Glycol, B. Szefczyk, M.N.D.S. Cordeiro, J. Phys. Chem. B 115, 3013 (2011).

68. Towards to the Discovery of a Novel Class of Monoamine Oxidase Inhibitors: Structure-Property-Activity Studies on the Chromone Amide Spacer, A. Gaspar, F. Teixeira, E. Uriarte, N. Milhazes, F. Ortuso, S. Alcaro, A. Melo, M.N.D.S. Cordeiro, F. Borges, Chem. Med. Chem. 6, 628 (2011).

69. Application of Bioinformatics for the Search of Novel Anti-Viral Therapies: Rational Design of Anti-Herpes Agents, A. Speck-Planche, M.N.D.S. Cordeiro, Curr. Bioinform. 6, 83 (2011).

70. Effects of Fibrin, Thrombin, and Blood on Breast Capsule Formation in a Preclinical Model, M. Marques, S.A. Brown, M.N.D.S. Cordeiro, P. Rodrigues-Pereira, M.L. Cobrado, A. Morales-Helguera, N. Lima, A. Luís, M. Mendanha, A. Gonçalves-Rodrigues, J. Amarante., Aesthet. Surg. J. 31, 3 (2011).

71. DFT Study on the NO Oxidation on a Flat Gold Surface Model, J.L.C. Fajín, M.N.D.S. Cordeiro, J.R.B. Gomes, Chem. Phys. Lett. 503, 129 (2011).

72. A Critical Assessment of Methods for the Intrinsic Analysis of Liquid Interfaces. 1. Surface Site Distributions (vol 114, pg 11169, 2010), M. Jorge, P. Jedlovszky, M.N.D.S. Cordeiro, J. Phys. Chem. C 114, 20291 (2010).

73. A Critical Assessment of Methods for the Intrinsic Analysis of Liquid Interfaces: 2. Density Profiles, M. Jorge, G. Hantal, P. Jedlovszky, M.N.D.S. Cordeiro, J. Phys. Chem. C 114, 11169 (2010).

74. Descriptors Controlling the Catalytic Activity of Metallic Surfaces Towards Water Splitting, J.L.C. Fajín, M.N.D.S. Cordeiro, F. Illas, J.R.B. Gomes, J. Catal. 276, 92 (2010).

75. Response to “Comment on ‘Uncertainties in scaling factors for ab initio vibrational zero-point energies’ and ‘Calibration sets and the accuracy of vibrational scaling factors: A case study with the X3LYP hybrid functionals’ ” [J. Chem. Phys. 134, 167101 (2011)], F. Teixeira, A. Melo, M.N.D.S. Cordeiro, J. Chem. Phys. 134, 167103 (2011).

76. Calibration Sets and the Accuracy of Vibrational Scaling Factors: A Case Study with the X3LYP Hybrid Functional, F. Teixeira, A. Melo, M.N.D.S. Cordeiro, J. Chem. Phys. 133, 114109 (2010).

77. On the Stability of Metal-Aminoacid Complexes in Water based on Water-Ligand Exchange Reactions and Electronic Properties: Detailed Study on Iron-Glycine Hexacoordinated Complexes, M. Mandado, M.N.D.S. Cordeiro, J. Comp. Chem. 31, 2735 (2010).

78. Long-Term Follow Up of Breast Capsule Contracture Rate in Cosmetic and Reconstructive Cases, M. Marques, A. Rodrigues, S.A. Brown, I. Oliveira, R. Horta, M.N.D.S. Cordeiro, A. Morales H., J. Reis, J. Amarante, Plast. Reconst. Surg. 126, 769 (2010).

79. QSARs Modeling of Carcinogenic Risk of Nitroso-Compounds Using Regression Analysis and the TOPS-MODE Approach, A.M. Helguera, G. Pérez-Machado, M.N.D.S. Cordeiro, R.D. Combes, SAR QSAR Env. 21, 277 (2010).

80. A Critical Assessment of Methods for the Intrinsic Analysis of Liquid Interfaces: 1. Surface Site Distributions, M. Jorge, P. Jedlovszky, M.N.D.S. Cordeiro, J. Phys. Chem. C 114, 11169 (2010).

81. Theoretical Study of Morphine and Heroin: Conformational Study in Gas Phase and Aqueous Solution, and Electron Distribution Analysis, D.A. Rincón, M.N.D.S. Cordeiro, R.A. Mosquera, Int J. Quant. Chem. 110, 2472 (2010).

82. DFT Study on the Reaction of NO Oxidation on a Stepped Gold Surface, J.L. Cagide F., M.N.D.S. Cordeiro, J.R.B. Gomes, App. Catal. A - General 379, 111 (2010).

83. Multi-Objective Strategy for HIV-1 NNRTIs Virtual Screening, M. Cruz-Monteagudo, H.P. The, M.N.D.S. Cordeiro, F. Borges, Mol. Inform. 29, 303 (2010).

84. Multidimensional Drug Design: Simultaneous Analysis of Binding and Relative Efficacy Profiles of N6-substituted-4´-thioadenosines A3 Adenosine Receptor Agonists, M. Cruz-Monteagudo, M.N.D.S. Cordeiro, M. Teijeira, M.P. González, F. Borges, Chem. Biol. Drug Design 75, 607 (2010).

85. Design, Synthesis and Evaluation of Antineoplastic Activity of Novel Carbocyclic Nucleosides, A.M. Helguera, J.E. Rodríguez-Borges, O. Caamaño, X. García-Mera, M.P. González, M.N.D.S. Cordeiro, Mol. Inform. 29, 213 (2010).

86. QSAR Models to Predict Mutagenicity of Acrylates, Methacrylates and Alpha, Beta-Unsaturated Carbonyl Compounds, A. Pérez-Garrido, A. Morales H., F.G. Rodríguez, M.N.D.S. Cordeiro, Dental Materials 26, 397 (2010).

87. Properties of the Interface Between Water and Self-Assembled Monolayers of Neutral, Anionic and Cationic Alkane Thiols, B. Szefczyk, R. Franco, J.A.N.F. Gomes, M.N.D.S. Cordeiro, J. Mol. Struct. (TEOCHEM) 946, 83 (2010).

88. Cluster and Periodic DFT Calculations of Adsorption of Hydroxyl on the Au(hkl) Surfaces, A.M. Pessoa, J.L.C. Fajín, J.R.B. Gomes, M.N.D.S. Cordeiro, J. Mol. Struct. (TEOCHEM) 946, 43 (2010).

89. Water Dissociation on the Au(321) Surface, J.L. Cagide F., M.N.D.S. Cordeiro, J.R.B. Gomes, J. Mol. Struct. (TEOCHEM) 946, 51 (2010).

90. A Topological Substructural Molecular Design Approach for Predicting Mutagenesis End-Points of Alpha, Beta-unsaturated Carbonyl Compounds, A. Pérez-Garrido, A. Morales H., G.C. López, M.N.D.S. Cordeiro, A.G. Escudero, Toxicology 268, 64 (2010).

91. On the Electronic Structure of Cocaine and its Metabolites, D. Rincón D., M.N.D.S. Cordeiro, R. Mosquera, J. Phys. Chem. A 113, 13937 (2009).

92. Effect of the Steps in the Water Gas Shift Reaction on Cu Surfaces, J.L. Cagíde F., M.N.D.S. Cordeiro, F. Illas, J.R.B. Gomes, J. Catalysis 268, 131 (2009).

93. QSPR Modelling with the Topological Sub-Structural Molecular Design Approach: Beta-Cyclodextrin Complexation, A. Pérez-Garrido, A. Morales Helguera, M.N.D.S. Cordeiro, A.G. Escudero, J. Pharmac. Sci. 98, 4557 (2009).

94. Stereoselectivity of the Aza-Diels-Alder Reaction Between Cyclopentadiene and Protonated Phenylethylimine Derived From Glyoxylates. A Density Functional Theory Study, F. Teixeira, J.E. Rodríguez-Borges, A. Melo, M.N.D.S. Cordeiro, Chem. Phys. Lett. 477, 60 (2009).

95. Molecular Dynamics Simulations of Mouse Ferrochelatase Variants: What Distorts and Orientates the Porphyrin?, B. Szefczyk, M.N.D.S. Cordeiro, R. Franco, J.A.N.F. Gomes, J. Biol. Inorg. Chem. 14, 1119 (2009).

96. The Role of Pre-Adsorbed Atomic Hydrogen in the NO Dissociation on a Zig-Zag Stepped Gold Surface: A DFT Study , J.L.C. Fajín, M.N.D.S. Cordeiro, J.R.B. Gomes., J. Phys. Chem. C 113, 8864 (2009).

97. A TOPological Sub-Structural Molecular Design (TOPS-MODE)-QSAR Approach for Modeling the Antiproliferative Activity against Murine Leukemia Tumor Cell Line (L1210), R. Molina-Ruiz, L. Saíz-Urra, J.E. Rodriguez-Borges, Y. Pérez-Castillo, M.P. González, X. García-Mera, M.N.D.S. Cordeiro, Bioorg. Med. Chem. 17, 537 (2009).

98. Molecular Dynamics Simulation of the Early Stages of the Synthesis of Periodic Mesoporous Silica, M. Jorge, J.R.B. Gomes, M.N.D.S. Cordeiro, N.A. Seaton, J. Phys. Chem. B 113, 708 (2009).

99. Convenient QSAR Model for Predicting the Complexation of Structurally Diverse Compounds with B-Cyclodextrins, A. Pérez-Garrido, A. Morales H., A.A. Guilléna, M.N.D.S. Cordeiro, A.G. Escudero, Bioorg. Med. Chem. 17, 896 (2009).

100. Theoretical Study of Cocaine and Ecgonine Methyl Ester in Gas Phase and in Aqueous Solution, D.A. Rincón D., M.N.D.S. Cordeiro, R.A. Mosquera, F. Borges, Chem. Phys. Lett. 467, 249 (2009).

101. Theoretical Prediction of Antiproliferative Activity against Murine Leukemia Tumor Cell Line (L1210). 3D-Morse Descriptors and its Application in Computational Chemistry, L. Saíz-Urra, Y. Pérez-Castillo, M. Pérez González, R. Molina Ruiz, M.N.D.S. Cordeiro, J.E. Rodríguez-Borges, X. García-Mera, QSAR Comb. Chem. 28, 98 (2009).

102. Stochastic Molecular Descriptors for Polymers. Study of Complex Mixtures with Topological Indices of Mass Spectra Spiral and Star Networks: The Blood Proteome Case, M. Cruz-Monteagudo, C.R. Munteanu, F. Borges, M.N.D.S. Cordeiro, E. Uriarte, K.-C. Chou, H. González-Díaz, Polymer 49, 5575 (2008).

103. Desirability-Based Methods of Multi-Objective Optimization and Ranking for Global QSAR Studies. Filtering Safe and Potent Drug Candidates from Combinatorial Libraries, Maykel Cruz-Monteagudo, F. Borges, M.N.D.S. Cordeiro, J.L. Cagíde F., C. Morell, R.M. Ruiz, Y. Cañizares-Carmenate, E.R. Dominguez, J. Comb. Chem. 10, 897 (2008).

104. Applications of 2D descriptors in Drug Design: A DRAGON Tale, A. Morales H., R.D. Combes, M. Pérez González, M.N.D.S. Cordeiro, Curr. Top. Med. Chem. 8, 1628 (2008).

105. A DFT study of the CO oxidation on the Au(321) Surface, J.L. Cagíde F., M.N.D.S. Cordeiro, J.R.B. Gomes, J. Phys. Chem. C 112, 17291 (2008).

106. Quantitative Proteome-Property Relationships (QPPRs). 1. Finding Biomarkers of Organic Drugs with Mean Markov Connectivity Indices of Spiral Networks of Blood Mass Spectra, M. Cruz-Monteagudo, C.R. Munteanu, F. Borges, M.N.D.S. Cordeiro, E. Uriarte, H. González-Díaz, Bioorg. Med. Chem. 16, 9684 (2008).

107. Desirability-Based Multi-Objective Optimization for Global QSAR Studies. Application to the Theoretical Design of Novel NSAIDs with Analgesic, Anti-Inflammatory and Ulcerogenic Profiles Simultaneously Improved, M. Cruz-Monteagudo, F. Borges, M.N.D.S. Cordeiro, J. Comp. Chem. 29, 2445 (2008).

108. Quantitative Structure Carcinogenicity Relationship for Detecting Structural Alerts in Nitroso-Compounds. Species: rat; Sex: male; Route of administration: water, A. Morales H., M.N.D.S. Cordeiro, M.Á.C. Pérez, R.D. Combes, M.P. González, Tox. Appl. Pharmac. 231, 197 (2008).

109. Gas-Phase Molecular Structure and Energetics of Anionic Silicates, J.R.B. Gomes, M. Jorge, M.N.D.S. Cordeiro, Geochim. Cosm. Acta 72, 4421 (2008).

110. Redox Properties of Calcium Chelator Fura-2 in Mimetic Biomembranes, R. Gulaboski, C.M. Pereira, M.N.D.S. Cordeiro, A.F. Silva, M. Hoth, I. Bogeski, Cell Calcium 43, 615 (2008).

111. QSAR Modelling of the Rodent Carcinogenicity of Nitrocompounds, A. Morales H., M.N.D.S. Cordeiro, R.D. Combes, M.Á.C. Pérez, M.P. González, Bioorg. Med. Chem. 16, 3395 (2008).

112. Quantitative Structure Carcinogenicity Relationship for Detecting Structural Alerts in Nitrosocompounds. Species: rat; Sex: female; Administration route: gavage, A. Morales H., M.P. González, M.N.D.S. Cordeiro, M.Á.C. Pérez, Chem. Res. Tox. 21, 633 (2008).

113. 3D-MEDNEs: An Alternative “In Silico” Technique for Chemical Research in Toxicology. 2. Quantitative Proteome-Toxicity Relationships (QPTR) based on Mass Spectra’s Spiral Entropy, M. Cruz-Monteagudo, H. González-Diaz, F. Borges, E.R. Dominguez, M.N.D.S. Cordeiro, Chem. Res. Tox. 21, 619 (2008).

114. Probing of the Voltammetric Features of Graphite Electrodes Modified with Mercaptoundecanoic Acid Stabilized Gold Nanoparticles, R. Gulaboski, M. Chirea, C.M. Pereira, M.N.D.S. Cordeiro, R.B. Costa, A.F. Silva, J. Phys. Chem. C 112, 2428 (2008).

115. Molecular Dynamics Study of the Interface between Water and 2-Nitrophenyloctyl Ether, M. Jorge, M.N.D.S. Cordeiro, J. Phys. Chem. B 112, 2415 (2008).

116. DFT study of the Au(321) Surface Reconstruction by Consecutive Deposition of Oxygen Atoms, J. L. Cagíde F., M.N.D.S. Cordeiro, J.R.B. Gomes, Surf. Sci. 602, 424 (2008).

117. Computational Chemistry Approach for the Early Detection of Drug-Induced Idiosyncratic Liver Toxicity, M. Cruz-Monteagudo, M.N.D.S. Cordeiro, F. Borges, J. Comp Chem. 29, 497 (2008).

118. Coupling of Cyclic Voltammetry and Electrochemical Impedance Spectroscopy for Probing the Thermodynamics of Facilitated Ion Transfer Reactions Exhibiting Chemical Kinetic Hindrances, R. Gulaboski, E.S. Ferreira, C.M. Pereira, M.N.D.S. Cordeiro, A. Garau, V. Lippolis, A.F. Silva, J. Phys. Chem. C 112, 153 (2008).

119. Molecular Simulation of Silica/Surfactant Self-assembly in the Synthesis of Periodic Mesoporous Silicas, M. Jorge, J.R.B. Gomes, M.N.D.S. Cordeiro, N.A. Seaton, J. Am. Chem. Soc. 129, 15414 (2007).

120. Intrinsic Structure and Dynamics of the Water/Nitrobenzene Interface, M. Jorge, M.N.D.S. Cordeiro, J. Phys. Chem. C 111, 17612 (2007).

121. Adsorption of Atomic and Molecular Oxygen on the Au(321) Surface: DFT Study, J.L. Cagíde F., M.N.D.S. Cordeiro, J.R.B. Gomes, J. Phys. Chem. C 111, 17311 (2007).

122. Ab Initio and Density Functional Study of a Caffeic Acid Amide, D.A. Rincón D., E.E. Daza C., M.N.D.S. Cordeiro, J. Mol. Struct. (TEOCHEM) 84, 57 (2007).

123. Evaluation of the Lipophilic Properties of Opioids, Amphetamine-Like Drugs, and Metabolites Through Electrochemical Studies at the Interface Between Two Immiscible Solutions, R. Gulaboski, M.N.D.S. Cordeiro, N. Milhazes, J. Garrido, F. Borges, M. Jorge, C.M. Pereira, I. Bogeski, A. Morales H., B. Naumoski, A.F. Silva, Analyt. Biochem. 361, 236 (2007).

124. Quantitative Structure Carcinogenicity Relationships for Detecting Structural Alerts in Nitroso-Compounds, A. Morales H., M.P. González, M.N.D.S. Cordeiro, M.Á.C. Pérez, Tox. Appl. Pharmac. 221, 189 (2007).

125. Probing the Anticancer Activity of Nucleoside Analogues: A QSAR Model Approach Using an Internally Consistent Training Set, A. Morales H., J.E. Rodríguez-Borges, X. García-Mera, F. Fernández, M.N.D.S. Cordeiro, J. Med. Chem. 50, 1537 (2007).

126. A DFT Study of the Chemisorption of Methoxy on Clean and Low Oxygen Precovered Ru(0001) Surfaces, M.N.D.S. Cordeiro, A.S.S. Pinto, J.A.N.F. Gomes, Surf. Sci. 601, 2473 (2007).

127. Computational Modeling Tools for the Design of Potent Antimalarial Bisbenzamidines. Overcoming the Antimalarial Potential of Pentamidine, M. Cruz-Monteagudo, F. Borges, M.P. González, M.N.D.S. Cordeiro, Bioorg. Med. Chem. 15, 5322 (2007)

128. Application of the Replacement Method as Novel Variable Selection in QSPR. 2. Soil Sorption Coefficients, P.R. Duchowicz, M.P. González, A. Morales H., M.N.D.S. Cordeiro, E.A. Castro, Chemom. Intel. Lab. Syst. 80, 193 (2007).

129. Voltammetric Insights into the Transfer of Ionizable Drugs Across Biomimetic Membranes-Recent Achievements, R. Gulaboski, F. Borges, C.M. Pereira, M.N.D.S. Cordeiro, A.F. Silva, Comb. Chem. & High Throughput Screening 10, 460 (2007).

130. QTAIM Electron Density Study of Natural Chalcones, M.J. González-Moa, M. Mandado, M.N.D.S. Cordeiro, R. A. Mosquera, Chem. Phys. Lett. 446, 1 (2007).

131. Application of the Replacement Method as a Novel Variable Selection Strategy in QSAR. 1. Carcinogenic Potential, A.M. Helguera, P.R. Duchowiczc, M.Á.C.. Pérez, E.A. Castro, M.N.D.S. Cordeiro, M.P. González, Chemom. Intel. Lab. Syst. 81, 180 (2006)

132. B-Nitrostyrene Derivatives as Potential Antibacterial Agents: A Structure-Property-Activity Relationship Study, N. Milhazes, R. Calheiros, M. P. M. Marques, J. Garrido, M. N. D. S. Cordeiro, C. Rodrigues, S. Quinteira, C. Novais, L. Peixe, F. Borges, Bioorg. Med. Chem. 14, 4078 (2006).

133. A Comparative Study of the Anion Transfer Kinetics Across a Water/Nitrobenzene Interface by Means of Electrochemical Impedance Spectroscopy and Square-Wave Voltammetry at Thin Organic Film-Modified Electrodes, R. Gulaboski, V. Mirceski, C. M. Pereira, M.N.D.S. Cordeiro, A.F. Silva, F. Quentel, M. L´Her, M. Lovric, Langmuir 22, 3404 (2006).

134. Molecular Dynamics Study of 2-Nitrophenyloctyl and Nitrobenzene Liquids, M. Jorge, R. Gulaboski, C.M. Pereira, M.N.D.S. Cordeiro, J. Phys. Chem. B 110, 12530 (2006).

135. Study of Nitrobenzene and 2-Nitrophenyloctyl Ether Saturated with Water by Molecular Dynamics, M. Jorge, R. Gulaboski, C.M. Pereira, M.N.D.S. Cordeiro, Mol. Phys. 104, 3627 (2006).

136. Synthesis and Theoretical Study of the Reaction Between Cyclopentadiene and Protonated Benzylimine Derivates from Glyoxilates, J.E.R. Borges, X. García-Mera, F. Fernández, V.H.C. Lopes, A.L. Magalhães, M.N.D.S. Cordeiro, Tetrahedron 61, 10951 (2005).

137. A Novel Amperometric Glucose Biosensor Based on a Thin-Film Electrode with Decamethylferrocene as Electroactive Probe, R. Gulaboski, C. M. Pereira, M.N.D.S. Cordeiro, I. Bogeski, A.F. Silva, J. Solid State Electrochem. 9, 469 (2005).

138. Electrochemical Study of Ion Transfer of Acetylcholine Across the Interface of Water and a Lipid-Modified 1,2-Dichloroethane, R. Gulaboski, C.M. Pereira, M.N.D.S. Cordeiro, I. Bogeski, E. Ferreira, D. Ribeiro, M. Chirea, A.F. Silva, J. Phys. Chem. B 109, 12549 (2005).

139. Toward the Prediction of the Activity of Antioxidants: Experimental and Theoretical Study of the Gas-Phase Acidities of Flavonoids, H.F.P. Martins, J.P. Leal, M.T. Fernandez, V.H.C. Lopes, M.N.D.S. Cordeiro, J. Am. Mass Spectr. 15, 848 (2004).

140. Fermi Resonance coupling in the C-H Stretching Region of Methoxide Adsorbed on Clean Ru(001): A Combined RAIRS and Theoretical Study, A.S.S. Pinto, R.B. Barros, M.N.D.S. Cordeiro, 5.A.N.F. Gomes A.R. Garcia, L. Ilharco, Surf. Sci. 566-568, 965 (2004).

141. Phenolic Acid Derivatives with Potential Anticancer Properties – A Structure-Activity Relationship Study. Part 1: Propyl and Octyl Esters of Caffeic and Gallic Acids, S.M. Fiuza, C. Gomes, L.J. Teixeira, M.T. Girão da Cruz, N. Milhazes, F. Borges, M.N.D.S. Cordeiro, M.P.M. Marques, Bioorg. Med. Chem. 12, 3581 (2004).

142. A Direct DFT Dynamics Study of the Photodissociation of Triplet Acetaldehyde, M.N.D.S. Cordeiro, E. M.-Nuñez, A. F.-Ramos, S.A. Vázquez, Chem. Phys. Lett. 375, 591 (2003).

143. Direct Dynamics Study of the Photodissociation of Triplet Propanal at Threshold, M.N.D.S. Cordeiro, E. M.-Nuñez, A. F.-Ramos, S.A. Vázquez, Chem. Phys. Lett. 381, 37 (2003).

144. Synthesis and QSAR Study of the Anticancer Activity of Some Novel Indane Carbocyclic Nucleosides, S.-W. Yao, V.H.C. Lopes, X. García-Mera, J.E. Rodríguez-Borges, F. Fernández, M.N.D.S. Cordeiro, Bioorg. Med. Chem. 11, 4999 (2003).

145. Interfacial Tension Behaviour of Water/Hydrocarbon Liquid-Liquid Interfaces: A Molecular Dynamics Simulation, M.N.D.S. Cordeiro, Mol. Simul. 29, 817 (2003).

146. Photodissociation of Acetone, S.A. Vázquez, E. M.-Nuñez, A. F.-Ramos, M.N.D.S. Cordeiro, F.J. Aoiz, L. Bañares, J. Chem. Phys. 119, 10618 (2003).

147. Matrix Isolation FT-IR Study of Azidoacetone and Azidoacetonitrile, M. Frankowski, B.S. Fox, A.M. Smith-Gicklhom, M.K. Beyer, V.E. Bondybey, M. Algarra, M.L. Costa, P. Rodrigues, M.T. Barros, M.N.D.S. Cordeiro, J. Low Temp. Phys. 29, 1140 (2003).

148. Molecular Simulation of the Interface Between Two Immiscible Electrolyte Solutions, P.A. Fernandes, M.N.D.S. Cordeiro, J.A.N.F. Gomes, J. Phys. Chem. B 105, 981 (2001).

149. A Theoretical Study of the Gas-Phase Pyrolysis of 2-Azidoacetic Acid, M.N.D.S. Cordeiro, A.A. Dias, M.L. Costa, J.A.N.F. Gomes, J. Phys. Chem. A 105, 3140 (2001).

150. Influence of the Ion Size and Charge in Ion Transfer Processes of Across a Liquid|Liquid Interface, P.A. Fernandes, M.N.D.S. Cordeiro, J.A.N.F. Gomes, J. Phys. Chem. B 104, 2278 (2000).

151. Parallel Implementation of a Monte Carlo Molecular Simulation Program, A.P. Carvalho, J.A. N.F. Gomes, M.N.D.S. Cordeiro, J. Chem. Inf. Comp. Sci. 40, 588 (2000).

152. Molecular Dynamics Simulation of the Water/1,2-Dichloroethane Interface, P.A. Fernandes, M.N.D.S. Cordeiro, J.A.N.F. Gomes, J. Mol. Struct. (THEOCHEM) 463, 151 (1999).

153. Molecular Dynamics Simulation of Liquid 2-Heptanone, Pure and Saturated with Water, P.A. Fernandes, M.N.D.S. Cordeiro, J.A.N.F. Gomes, J. Phys. Chem. B 103, 1176 (1999).

154. Molecular Dynamics Simulation of the Water/2-Heptanone Liquid-Liquid Interface, P.A. Fernandes, M.N.D.S. Cordeiro, J.A.N.F. Gomes, J. Phys. Chem. B 103, 6290 (1999).

155. Molecular Dynamics Study of the Transfer of Iodide Across Two Liquid|Liquid Interfaces, P.A. Fernandes, M.N.D.S. Cordeiro, J.A.N.F. Gomes, J. Phys. Chem. B 103, 8888 (1999).

156. Quantum and Simulation Studies of X-(H2O)n Systems, A. Ignaczak, J.A.N.F. Gomes, M.N.D.S. Cordeiro, Electrochimica Acta 45, 659 (1999).

157. Influence of Interionic Separation in Electron Transfer Reactions, A.P. Carvalho, M.N.D.S. Cordeiro, J.A.N.F. Gomes, J. Mol. Struct. (THEOCHEM) 488, 169 (1999).

158. Simulation of the Electron Transfer Process Cu2+ + Cu+-> Cu+ + Cu2+ in Aqueous Solution, A.J.P. Carvalho, M.N.D.S. Cordeiro, J.A.N.F. Gomes, J. Mol. Struct. (THEOCHEM) 371, 185 (1996).

159. Light Metal Ions in Water: Quantal and Classical Simulations for 7Li+, J.P. Prates Ramalho, M.N.D.S. Cordeiro, J.A.N.F. Gomes, J. Mol. Liquids 60, 237 (1994).

160. On the Ab Initio Copper-Water Interaction Potential for the Simulation of Aqueous Solutions, M.N.D.S. Cordeiro, J.A.N.F. Gomes, J. Comp. Chem. 14, 629 (1993).

161. Simulation of Water Solutions of Ni2+ at Infinite Dilution, M.N.D.S. Cordeiro, A. Ignaczak. J.A.N.F. Gomes, Chem. Phys. 176, 97 (1993).

162. Analysis of the Interaction Energy in the Cu+-H2O and Cl--H2O Systems, With CP Corrections to the BSSE of the Separate Terms, and MC Simulations of the Aqueous Systems With and Without CP Corrections, M.N.D.S. Cordeiro, R. Cammi, J.A.N.F. Gomes, J. Tomasi, Theor. Chim. Acta 82, 165 (1992).

163. The Structure of Molten CsAu: Ab Initio and Monte Carlo Study, B.J. Costa Cabral, M.N.D.S. Cordeiro, M.M. Telo da Gama, J. Phys.: Condens. Matter 3, 5615 (1991).

164. The Role of Many-Body Interactions in the Stability of Hydrated Cu2+ Clusters, M.N.D.S. Cordeiro, J.A.N.F. Gomes, A.G. Lafont, J.M. Lluch, J. Bertrán, Chem. Phys. 141, 379 (1990).

165. The Cu+-H2O Interaction Potential and its Application to the Study of [Cu(H2O)n]+ Clusters at Different Temperatures, M.N.D.S. Cordeiro, J.A.N.F. Gomes, A.G. Lafont, J.M. Lluch, A. Oliva, J. Bertrán, J. Chem. Soc. Faraday Trans. II 84, 693 (1988).