All Stories

  1. Perspectives on the Role of the Frontier Effective-for-Reaction Molecular Orbital (FERMO) in the Study of Chemical Reactivity: An Updated Review

    Article • Current Organic Chemistry, May 2020, Bentham Science Publishers

    Daniel Leal, Teodorico C. Ramalho

  2. Current Anti-Inflammatory Therapies and the Potential of Secretory Phospholipase A2 Inhibitors in the Design of New Anti-Inflammatory Drugs: A Review of 2012 - 2018

    Article • Current Medicinal Chemistry, February 2020, Bentham Science Publishers

    Teodorico C. Ramalho

  3. Esterase 2 as a fluorescent biosensor for the detection of organophosphorus compounds: docking and electronic insights from molecular dynamics

    Article • Molecular Simulation, August 2019, Taylor & Francis

    Teodorico C. Ramalho

  4. Non-conventional compounds with potential therapeutic effects against Alzheimer’s disease

    Article • Expert Review of Neurotherapeutics, April 2019, Taylor & Francis

    Teodorico C. Ramalho

  5. Molecular modeling studies on the interactions of 7-methoxytacrine-4-pyridinealdoxime, 4-PA, 2-PAM, and obidoxime with VX-inhibited human acetylcholinesterase: a near attack conformation approach

    Article • Journal of Enzyme Inhibition and Medicinal Chemistry, January 2019, Taylor & Francis

    Teodorico C. Ramalho

  6. Design of inhibitors of thymidylate kinase from Variola virus as new selective drugs against smallpox: part II

    Article • Journal of Biomolecular Structure and Dynamics, November 2018, Taylor & Francis

    Teodorico C. Ramalho

  7. Insights into the Drug Repositioning Applied to the Alzheimer's Disease Treatment and Future Perspectives

    Article • Current Alzheimer Research, September 2018, Bentham Science Publishers

    Teodorico C. Ramalho

  8. Oxime K033-Reactivation Activity of Cholinesterases Inhibited by Various Nerve Agents and Organophosphorus Pesticides

    Article • Letters in Drug Design & Discovery, September 2018, Bentham Science Publishers

    Teodorico C. Ramalho

  9. Oxime K074 – in vitro and in silico reactivation of acetylcholinesterase inhibited by nerve agents and pesticides

    Article • Toxin Reviews, July 2018, Taylor & Francis

    Teodorico C. Ramalho

  10. Asymmetric biodegradation of the nerve agents Sarin and VX by human dUTPase: Chemometrics, Molecular Docking and Hybrid QM/MM calculations

    Article • Journal of Biomolecular Structure and Dynamics, July 2018, Taylor & Francis

    Teodorico C. Ramalho

  11. Exploring EPR Parameters of 99Tc Complexes for Designing New MRI Probes: Coordination Environment, Solvent, and Thermal Effects on the Spectroscopic Properties

    Article • Journal of Chemistry, January 2017, Hindawi Publishing Corporation

    Teodorico C. Ramalho

  12. Flagella Interacting with a Carbon Nanowire with the Variation of Time and Initial Temperature

    Article • Journal of Nanoscience and Nanotechnology, June 2014, American Scientific Publishers

    Teodorico C. Ramalho

  13. Hydrophobic Noncovalent Interactions of Inosine-Phenylalanine: A Theoretical Model for Investigating the Molecular Recognition of Nucleobases

    Article • The Journal of Physical Chemistry A, May 2014, American Chemical Society (ACS)

    Teodorico C. Ramalho

  14. Structural, electronic and optical properties of Fe(III) complex with pyridine-2,6-dicarboxylic acid: A combined experimental and theoretical study

    Article • Inorganica Chimica Acta, May 2014, Elsevier

    Teodorico C. Ramalho

  15. Quantum chemical topological analysis of hydrogen bonding in HX…HX and CH3X…HX dimers (X =  Br, Cl, F)

    Article • Molecular Simulation, April 2014, Taylor & Francis

    Teodorico C. Ramalho

  16. 99Tc NMR as a promising technique for structural investigation of biomolecules: theoretical studies on the solvent and thermal effects of phenylbenzothiazole complex

    Article • Magnetic Resonance in Chemistry, January 2014, Wiley

    Teodorico C. Ramalho

  17. Adsorption and desulfurization reaction mechanism of thiophene and its hydrogenated derivatives over NbC(001) and NbN(001): an ab initio DFT study

    Article • Catalysis Science & Technology, January 2014, Royal Society of Chemistry

    Eugenio de Souza, Teodorico C. Ramalho

  18. Synthesis and Characterization of the New Adsorbent Material Produced from Waste Tires for the Removal of Contaminants in Aqueous Solution

    Article • Revista Virtual de Química, January 2014, Sociedade Brasileira de Quimica (SBQ)

    Teodorico C. Ramalho

  19. Chemical Warfare: Perspectives on Reactivating the Enzyme Acetylcholinesterase Inhibited by Organophosphates

    Article • Revista Virtual de Química, January 2014, Sociedade Brasileira de Quimica (SBQ)

    Teodorico C. Ramalho

  20. Ionic desorption in PMMA–gamma-Fe2O3 hybrid materials induced by fast electrons: An experimental and theoretical investigation

    Article • Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy, January 2014, Elsevier

    Teodorico C. Ramalho

  21. Applications of Docking and Molecular Dynamic Studies on the Search for New Drugs Against the Biological Warfare Agents Bacillus anthracis and Yersinia pestis

    Article • Current Computer - Aided Drug Design, December 2013, Bentham Science Publishers

    Teodorico C. Ramalho

  22. Employing conformational analysis in the molecular modeling of agrochemicals: insights on QSAR parameters of 2,4-D

    Article • Ciência e Agrotecnologia, December 2013, FapUNIFESP (SciELO)

    Teodorico C. Ramalho

  23. A Combined Experimental and Theoretical Study on the Formation of Crystalline Vanadium Nitride (VN) in Low Temperature through a Fully Solid-State Synthesis Route

    Article • The Journal of Physical Chemistry C, November 2013, American Chemical Society (ACS)

    Teodorico C. Ramalho

  24. A DFT-D study of stacking interactions between substituted buckybowls with fullerenes

    Article • October 2013, MDPI AG

    Teodorico C. Ramalho

  25. Conformational Analysis of 1-Chloro- and 1-Bromo-2-propanol

    Article • The Journal of Physical Chemistry A, October 2013, American Chemical Society (ACS)

    Teodorico C. Ramalho

  26. Influence of pH and of the Interactions Involved in Etheramine Removal in Kaolinite: Insights about Adsorption Mechanism

    Article • The Journal of Physical Chemistry C, October 2013, American Chemical Society (ACS)

    Teodorico C. Ramalho

  27. Construction and assessment of reaction models between F1F0-synthase and organotin compounds: molecular docking and quantum calculations

    Article • Journal of Biomolecular Structure and Dynamics, October 2013, Taylor & Francis

    Teodorico C. Ramalho

  28. Preventing the return of smallpox: molecular modeling studies on thymidylate kinase fromVariola virus

    Article • Journal of Biomolecular Structure and Dynamics, September 2013, Taylor & Francis

    Teodorico C. Ramalho

  29. Thermodynamic framework of hydrophobic/electrostatic interactions

    Article • Journal of Biomolecular Structure and Dynamics, September 2013, Taylor & Francis

    Teodorico C. Ramalho

  30. QSAR and Docking Studies of HCV NS3 Serine Protease Inhibitors

    Article • Medicinal Chemistry, July 2013, Bentham Science Publishers

    Teodorico C. Ramalho

  31. Insights on the Solubility of CO2 in 1-Ethyl-3-methylimidazolium Bis(trifluoromethylsulfonyl)imide from the Microscopic Point of View

    Article • Environmental Science & Technology, June 2013, American Chemical Society (ACS)

    Teodorico C. Ramalho

  32. Interactions of Pyrimidine Derivatives with Dihydrofolate Reductase and Thymidylate Synthase: Directions Toward Combating toxoplasmosis

    Article • Current Bioactive Compounds, June 2013, Bentham Science Publishers

    Teodorico C. Ramalho

  33. Construction and assessment of reaction models of Class I EPSP synthase. Part II: investigation of the EPSP ketal

    Article • Journal of Biomolecular Structure and Dynamics, April 2013, Taylor & Francis

    Teodorico C. Ramalho

  34. Reactivation steps by 2-PAM of tabun-inhibited human acetylcholinesterase: reducing the computational cost in hybrid QM/MM methods

    Article • Journal of Biomolecular Structure and Dynamics, March 2013, Taylor & Francis

    Teodorico C. Ramalho

  35. TiO2–Cu photocatalysts: a study on the long- and short-range chemical environment of the dopant

    Article • Journal of Materials Science, February 2013, Springer Science + Business Media

    Teodorico C. Ramalho

  36. Bonding, Structure, and Stability of [(Na) n(Phe) m] n+ Clusters: Some Surprising Results from an Experimental and Theoretical Investigation in Gas Phase

    Article • Journal of Chemistry, January 2013, Wiley

    Teodorico C. Ramalho

  37. Molecular Modeling Studies of Piperidine Derivatives as New Acetylcholinesterase Inhibitors against Neurodegenerative Diseases

    Article • Journal of Chemistry, January 2013, Wiley

    Teodorico C. Ramalho

  38. Molecular Dynamics of Film Formation of Metal Tetrasulfonated Phthalocyanine and Poly Amidoamine Dendrimers

    Article • Journal of Nanomaterials, January 2013, Wiley

    Teodorico C. Ramalho

  39. Cyclodextrin/silica hybrid adsorbent for removal of methylene blue in aqueous media

    Article • Journal of Inclusion Phenomena and Macrocyclic Chemistry, December 2012, Springer Science + Business Media

    Teodorico C. Ramalho

  40. First principles calculations of thermodynamics and kinetic parameters and molecular dynamics simulations of acetylcholinesterase reactivators: can mouse data provide new insights into humans?

    Article • Journal of Biomolecular Structure and Dynamics, September 2012, Taylor & Francis

    Teodorico C. Ramalho

  41. Computer-assisted assessment of potentially useful non-peptide HIV-1 protease inhibitors

    Article • Chemometrics and Intelligent Laboratory Systems, July 2012, Elsevier

    Teodorico C. Ramalho

  42. F···HO intramolecular hydrogen bond as the main transmission mechanism for 1hJF,H(O) coupling constant in 2′‐fluoroflavonol

    Article • Magnetic Resonance in Chemistry, June 2012, Wiley

    Teodorico C. Ramalho

  43. Chemoinformatics: Directions Toward Combating Neglected Diseases

    Article • June 2012, Bentham Science Publishers

    Teodorico C. Ramalho

  44. Molecular modeling studies on nucleoside hydrolase from the biological warfare agentBrucella suis

    Article • Journal of Biomolecular Structure and Dynamics, May 2012, Taylor & Francis

    Teodorico C. Ramalho

  45. Understanding the inactivation process of organophosphorus herbicides: A DFT study of glyphosate metallic complexes with Zn2+, Ca2+, Mg2+, Cu2+, Co3+, Fe3+, Cr3+, and Al3...

    Article • International Journal of Quantum Chemistry, March 2012, Wiley

    Teodorico C. Ramalho

  46. Adsorption of Aromatic Compounds Under Magnetic Field Influence

    Article • Water Air & Soil Pollution, March 2012, Springer Science + Business Media

    Teodorico C. Ramalho

  47. Theoretical and infrared studies on the conformations of monofluorophenols

    Article • Journal of Molecular Structure, February 2012, Elsevier

    Teodorico C. Ramalho

  48. Computational evidence for intramolecular hydrogen bonding and nonbonding X···O interactions in 2'-haloflavonols

    Article • Beilstein Journal of Organic Chemistry, January 2012, Beilstein Institut

    Teodorico C. Ramalho

  49. A versatile low temperature solid-state synthesis of vanadium nitride (VN) via a “guanidinium-route”: experimental and theoretical studies from the key-intermediate to the final product

    Article • Dalton Transactions, January 2012, Royal Society of Chemistry

    Teodorico C. Ramalho

  50. Rational design of small modified peptides as ACE inhibitors

    Article • MedChemComm, January 2012, Royal Society of Chemistry

    Teodorico C. Ramalho

  51. Tratamento da água de purificação do biodiesel utilizando eletrofloculação

    Article • Química Nova, January 2012, FapUNIFESP (SciELO)

    Teodorico C. Ramalho

  52. 1hJFHcoupling in 2‐fluorophenol revisited: Is intramolecular hydrogen bond responsible for this long‐range coupling?

    Article • Magnetic Resonance in Chemistry, November 2011, Wiley

    Teodorico C. Ramalho

  53. Thermal and Solvent Effects On NMR Indirect Spin–Spin Coupling Constants of a Prototypical Chagas Disease Drug

    Article • The Journal of Physical Chemistry A, November 2011, American Chemical Society (ACS)

    Teodorico C. Ramalho

  54. Theoretical and infrared studies on the conformational isomerism of trans-2-bromo-alkoxycyclohexanes

    Article • Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy, October 2011, Elsevier

    Teodorico C. Ramalho

  55. MIA-QSPR and effect of variable selection on the modeling of kinetic parameters related to activities of modified peptides against dengue type 2

    Article • Chemometrics and Intelligent Laboratory Systems, October 2011, Elsevier

    Teodorico C. Ramalho

  56. Molecular Modeling Studies ofYersinia pestisDihydrofolate Reductase

    Article • Journal of Biomolecular Structure and Dynamics, October 2011, Taylor & Francis

    Teodorico C. Ramalho, Dr Carlos AM Fraga

  57. Alkyl Group Effect on the Conformational Isomerism of trans-2-Bromoalkoxycyclohexanes Analyzed by NMR Spectroscopy and Theoretical Calculations

    Article • The Journal of Physical Chemistry A, August 2011, American Chemical Society (ACS)

    Teodorico C. Ramalho

  58. Docking studies and effects of syn-anti isomery of oximes derived from pyridine imidazol bicycled systems as potential human acetylcholinesterase reactivators

    Article • Journal of Applied Biomedicine, July 2011, University of South Bohemia in Ceske Budejovice - Faculty of Health and Social Sciences

    Teodorico C. Ramalho

  59. Molecular Modeling ofMycobacterium TuberculosisdUTpase: Docking and Catalytic Mechanism Studies

    Article • Journal of Biomolecular Structure and Dynamics, June 2011, Taylor & Francis

    Teodorico C. Ramalho

  60. Targeting NMR Parameters and Dynamics of Radiosensitizers in Solution: Theoretical Studies of Prototypical Some Bioreductive Drugs

    Article • May 2011, Bentham Science Publishers

    Teodorico C. Ramalho

  61. Topology and dynamics of the interaction between 5-nitroimidazole radiosensitizers and duplex DNA studied by a combination of docking, molecular dynamic simulations and NMR spectroscopy

    Article • Journal of Molecular Structure, April 2011, Elsevier

    Teodorico C. Ramalho

  62. Analysis of Bacillus anthracis nucleoside hydrolase via in silico docking with inhibitors and molecular dynamics simulation

    Article • Journal of Molecular Modeling, February 2011, Springer Science + Business Media

    Teodorico C. Ramalho

  63. Thermodynamic Framework of the Interaction between Protein and Solvent Drives Protein Folding

    Article • Journal of Biomolecular Structure and Dynamics, February 2011, Taylor & Francis

    Teodorico C. Ramalho

  64. Design of New Chemotherapeutics Against the Deadly Anthrax Disease. Docking and Molecular Dynamics studies of Inhibitors Containing Pyrrolidine and Riboamidrazone Rings on Nucleoside Hydrolase fromBacillus anthracis

    Article • Journal of Biomolecular Structure and Dynamics, February 2011, Taylor & Francis

    Teodorico C. Ramalho

  65. Molecular modeling of the Toxoplasma gondii adenosine kinase inhibitors

    Article • Medicinal Chemistry Research, January 2011, Springer Science + Business Media

    Teodorico C. Ramalho

  66. Photocatalytic Degradation of Organic Compound in Water using Synthetic Niobia: Experimental and Theoretical Studies

    Article • Topics in Catalysis, January 2011, Springer Science + Business Media

    Teodorico C. Ramalho

  67. Orbital Signatures as a Descriptor of Regioselectivity and Chemical Reactivity: The Role of the Frontier Orbitals on 1,3-Dipolar Cycloadditions

    Article • The Journal of Physical Chemistry A, January 2011, American Chemical Society (ACS)

    Teodorico C. Ramalho

  68. Molecular aspects of the reactivation process of acetylcholinesterase inhibited by cyclosarin

    Article • Journal of the Brazilian Chemical Society, January 2011, FapUNIFESP (SciELO)

    Teodorico C. Ramalho

  69. Nanostructured δ-FeOOH: a novel photocatalyst for water splitting

    Article • Journal of Materials Chemistry, January 2011, Royal Society of Chemistry

    Teodorico C. Ramalho

  70. Erratum: The role of the frontier orbitals in acid–base chemistry of organic amines probed by ab initio and chemometric techniques

    Article • International Journal of Quantum Chemistry, December 2010, Wiley

    Teodorico C. Ramalho

  71. SAMTa - Uma nova proposta para análise computacional de dinâmicas moleculares

    Article • Acta Scientiarum Technology, December 2010, Universidade Estadual de Maringa

    Teodorico C. Ramalho

  72. Photocatalytic degradation of methylene blue by TiO2–Cu thin films: Theoretical and experimental study

    Article • Journal of Hazardous Materials, December 2010, Elsevier

    Teodorico C. Ramalho

  73. QSAR and docking studies of novel antileishmanial diaryl sulfides and sulfonamides

    Article • European Journal of Medicinal Chemistry, November 2010, Elsevier

    Teodorico C. Ramalho

  74. Understanding the Molecular Behavior of Organotin Compounds to Design their Effective Use as Agrochemicals: Exploration via Quantum Chemistry and Experiments

    Article • Journal of Biomolecular Structure and Dynamics, October 2010, Taylor & Francis

    Teodorico C. Ramalho

  75. Description of the Acid/Base Behavior of Organic Phosphines Using ab initio and Chemometric Approaches

    Article • Letters in Organic Chemistry, October 2010, Bentham Science Publishers

    Teodorico C. Ramalho

  76. Development of new acetylcholinesterase reactivators: Molecular modeling versus in vitro data

    Article • Chemico-Biological Interactions, September 2010, Elsevier

    Teodorico C. Ramalho

  77. The case of infrared carbonyl stretching intensities of 2-bromocyclohexanone: Conformational and intermolecular interaction insights

    Article • Chemical Physics Letters, July 2010, Elsevier

    Teodorico C. Ramalho

  78. Photocatalyst TiO2–Co: the effect of doping depth profile on methylene blue degradation

    Article • Journal of Materials Science, June 2010, Springer Science + Business Media

    Teodorico C. Ramalho

  79. The role of the Frontier orbitals in acid–base chemistry of organic amines probed by ab initio and chemometric techniques

    Article • International Journal of Quantum Chemistry, April 2010, Wiley

    Teodorico C. Ramalho

  80. Development of new acetylcholinesterase reactivators: Molecular modeling versus in vitro data

    Article • Chemico-Biological Interactions, April 2010, Elsevier

    Teodorico C. Ramalho

  81. Molecular Modeling of Mycobacterium Tuberculosis DNA Gyrase and its Molecular Docking Study with Gatifloxacin Inhibitors

    Article • Journal of Biomolecular Structure and Dynamics, April 2010, Taylor & Francis

    Teodorico C. Ramalho

  82. New approaches to the development of anti-protozoan drug candidates: a review of patents

    Article • Journal of the Brazilian Chemical Society, January 2010, FapUNIFESP (SciELO)

    Teodorico C. Ramalho

  83. QSAR Study of Androstenedione Analogs as Aromatase Inhibitors

    Article • Letters in Drug Design & Discovery, December 2009, Bentham Science Publishers

    Teodorico C. Ramalho

  84. Understanding the substituent effect on the acidity of alcohols andpara-substituted phenols

    Article • Molecular Simulation, December 2009, Taylor & Francis

    Teodorico C. Ramalho

  85. Electrical field effects on dipole moment, structure and energetic of (H2O)n (2⩽n⩽15) cluster

    Article • Journal of Molecular Structure THEOCHEM, December 2009, Elsevier

    Teodorico C. Ramalho

  86. 3D-QSAR CoMFA/CoMSIA models based on theoretical active conformers of HOE/BAY-793 analogs derived from HIV-1 protease inhibitor complexes

    Article • European Journal of Medicinal Chemistry, November 2009, Elsevier

    Teodorico C. Ramalho, Professor Magaly G Albuquerque

  87. Construction and Assessment of Reaction Models of Class I EPSP Synthase: Molecular Docking and Density Functional Theoretical Calculations

    Article • Journal of Biomolecular Structure and Dynamics, October 2009, Taylor & Francis

    Teodorico C. Ramalho

  88. Prediction of 13C chemical shifts in methoxyflavonol derivatives using MIA-QSPR

    Article • Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy, October 2009, Elsevier

    Teodorico C. Ramalho

  89. Nb-doped hematites for decomposition of isopropanol: Evidence of surface reactivity by in situ CO adsorption

    Article • Applied Catalysis A General, October 2009, Elsevier

    Teodorico C. Ramalho, Professor Francisco Zaera

  90. The interaction between atoms of Au and Cu with clean Si(111) surface: A study combining synchrotron radiation grazing incidence X-ray fluorescence analysis and theoretical calculations

    Article • Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy, September 2009, Elsevier

    Teodorico C. Ramalho

  91. Removal of metal ions from aqueous solution by chelating polymeric hydrogel

    Article • Environmental Chemistry Letters, July 2009, Springer Science + Business Media

    Teodorico C. Ramalho

  92. Host–guest complexation of a nitroheterocyclic compound with cyclodextrins: a spectrofluorimetric and molecular modeling study

    Article • Journal of inclusion phenomena and molecular recognition in chemistry, July 2009, Springer Science + Business Media

    Teodorico C. Ramalho

  93. The search for new COX-2 inhibitors: a review of 2002 – 2008 patents

    Article • Expert Opinion on Therapeutic Patents, June 2009, Informa Healthcare

    Teodorico C. Ramalho

  94. Analysis of Wild-Type and Gly96Ala Mutant EPSP Synthase Structures via in Silico Docking with Inhibitors and Molecular Dynamics Simulation

    Article • Current Bioactive Compounds, June 2009, Bentham Science Publishers

    Teodorico C. Ramalho

  95. Influence of Zn–Cd substitution: Spectroscopic and theoretical investigation of 8-hydroxyquinoline complexes

    Article • Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy, May 2009, Elsevier

    Teodorico C. Ramalho

  96. Nb-containing hematites Fe2−xNbxO3: The role of Nb5+ on the reactivity in presence of the H2O2 or ultraviolet light

    Article • Applied Catalysis A General, March 2009, Elsevier

    Teodorico C. Ramalho

  97. Photocatalytic decomposition of methylene blue via Fenton mechanisms by silicon wafer doped with Au and Cu: a theoretical and experimental study

    Article • Journal of Materials Science, February 2009, Springer Science + Business Media

    Teodorico C. Ramalho

  98. The molecular basis for the behaviour of niobia species in oxidation reaction probed by theoretical calculations and experimental techniques

    Article • Molecular Physics, January 2009, Taylor & Francis

    Teodorico C. Ramalho

  99. Multimode Methods Applied on MIA Descriptors in QSAR

    Article • Current Computer - Aided Drug Design, December 2008, Bentham Science Publishers

    Teodorico C. Ramalho

  100. Influence of magnetic field on physical–chemical properties of the liquid water: Insights from experimental and theoretical models

    Article • Journal of Molecular Structure, October 2008, Elsevier

    Teodorico C. Ramalho

  101. Catalytic properties of goethite prepared in the presence of Nb on oxidation reactions in water: Computational and experimental studies

    Article • Applied Catalysis B Environment and Energy, September 2008, Elsevier

    Teodorico C. Ramalho

  102. Catalytic behavior of niobia species on oxidation reactions: insights from experimental and theoretical models

    Article • Journal of Materials Science, September 2008, Springer Science + Business Media

    Teodorico C. Ramalho

  103. Modified goethites as catalyst for oxidation of quinoline: Evidence of heterogeneous Fenton process

    Article • Applied Catalysis A General, September 2008, Elsevier

    Teodorico C. Ramalho

  104. In silico prediction of novel phosphodiesterase type-5 inhibitors derived from Sildenafil, Vardenafil and Tadalafil

    Article • Bioorganic & Medicinal Chemistry, August 2008, Elsevier

    Teodorico C. Ramalho

  105. The role of carbonyl and thiocarbonyl groups in the conformational isomerism of haloacetones and halothioacetones

    Article • Structural Chemistry, July 2008, Springer Science + Business Media

    Teodorico C. Ramalho

  106. Molecular modelling ofMycobacterium tuberculosisacetolactate synthase catalytic subunit and its molecular docking study with inhibitors

    Article • Molecular Simulation, June 2008, Taylor & Francis

    Teodorico C. Ramalho

  107. Novel anti-HIV cyclotriazadisulfonamide derivatives as modeled by ligand- and receptor-based approaches

    Article • Bioorganic & Medicinal Chemistry, February 2008, Elsevier

    Teodorico C. Ramalho

  108. COMPUTATIONAL NMR INVESTIGATION OF RADIOSENSITIZER IN SOLUTION

    Article • Journal of Theoretical and Computational Chemistry, February 2008, World Scientific Pub Co Pte Lt

    Teodorico C. Ramalho

  109. Binding Mode Analysis of 2,4-diamino-5-methyl-5-deaza-6-substituted Pteridines withMycobacterium tuberculosisand Human Dihydrofolate Reductases

    Article • Journal of Biomolecular Structure and Dynamics, February 2008, Taylor & Francis

    Teodorico C. Ramalho

  110. Homology Modeling of Wild-type, D516V, and H526LMycobacterium TuberculosisRNA Polymerase and Their Molecular Docking Study with Inhibitors

    Article • Journal of Biomolecular Structure and Dynamics, February 2008, Taylor & Francis

    Teodorico C. Ramalho

  111. Pure niobia as catalyst for the oxidation of organic contaminants: Mechanism study via ESI-MS and theoretical calculations

    Article • Chemical Physics Letters, September 2007, Elsevier

    Teodorico C. Ramalho

  112. Targeting Inhibition of COX-2: A Review of Patents, 2002 - 2006

    Article • Recent Patents on Inflammation & Allergy Drug Discovery, June 2007, Bentham Science Publishers

    Teodorico C. Ramalho

  113. Differential Complexation between Zn2+ and Cd2+ with Fulvic Acid: A Computational Chemistry Study

    Article • Water Air & Soil Pollution, March 2007, Springer Science + Business Media

    Teodorico C. Ramalho

  114. Molecular dynamics of the interaction of Plasmodium falciparum and human serine hydroxymethyltransferase with 5-formyl-6-hydrofolic acid analogues: design of new potential antimalarials

    Article • Journal of the Brazilian Chemical Society, December 2006, FapUNIFESP (SciELO)

    Teodorico C. Ramalho

  115. Reply to “Comment on the Paper ‘On the Limits of Highest-Occupied Molecular Orbital Driven Reactions:  The Frontier Effective-for-Reaction Molecular Orbital Concept'”

    Article • The Journal of Physical Chemistry A, August 2006, American Chemical Society (ACS)

    Teodorico C. Ramalho

  116. Concerning the FERMO concept and Pearson's Hard and Soft acid-base principle

    Article • Journal of the Brazilian Chemical Society, April 2006, FapUNIFESP (SciELO)

    Teodorico C. Ramalho

  117. Computer-Assisted Analysis of the Interactions of Macrocyclic Inhibitors with wild Type and Mutant D168A Hepatitis C Virus NS3 Serine Protease

    Article • Letters in Drug Design & Discovery, February 2006, Bentham Science Publishers

    Teodorico C. Ramalho

  118. On the Limits of Highest-Occupied Molecular Orbital Driven Reactions:  The Frontier Effective-for-Reaction Molecular Orbital Concept

    Article • The Journal of Physical Chemistry A, December 2005, American Chemical Society (ACS)

    Teodorico C. Ramalho

  119. Computational NMR Spectroscopy of Transition‐Metal/Nitroimidazole Complexes: Theoretical Investigation of Potential Radiosensitizers

    Article • Helvetica Chimica Acta, October 2005, Wiley

    Teodorico C. Ramalho

  120. Thermal and solvent effects on the NMR and UV parameters of some bioreductive drugs

    Article • The Journal of Chemical Physics, August 2005, American Institute of Physics

    Teodorico C. Ramalho

  121. The search for new DHFR inhibitors: a review of patents, January 2001 – February 2005

    Article • Expert Opinion on Therapeutic Patents, August 2005, Informa Healthcare

    Teodorico C. Ramalho

  122. Solvent effects on 13C and 15N shielding tensors of nitroimidazoles in the condensed phase: a sequential molecular dynamics/quantum mechanics study

    Article • Journal of Physics Condensed Matter, July 2005, Institute of Physics Publishing

    Teodorico C. Ramalho

  123. A three-dimensional structure of Plasmodium falciparum serine hydroxymethyltransferase in complex with glycine and 5-formyl-tetrahydrofolate. Homology modeling and molecular dynamics

    Article • Biophysical Chemistry, May 2005, Elsevier

    Teodorico C. Ramalho

  124. Synthesis of Guanylhydrazones under Microwave Irradiation.

    Article • ChemInform, February 2005, Wiley

    Teodorico C. Ramalho

  125. Synthesis of Guanylhydrazones Under Microwave Irradiation

    Article • Synthetic Communications, December 2004, Taylor & Francis

    Teodorico C. Ramalho

  126. Probing NMR parameters, structure and dynamics of 5-nitroimidazole derivatives. Density functional study of prototypical radiosensitizers

    Article • Magnetic Resonance in Chemistry, November 2004, Wiley

    Teodorico C. Ramalho

  127. Interactions of 5-deazapteridine Derivatives withMycobacterium tuberculosisand with Human Dihydrofolate Reductases

    Article • Journal of Biomolecular Structure and Dynamics, October 2004, Taylor & Francis

    Teodorico C. Ramalho

  128. Solvent effects on13C and15N shielding tensors of nitroimidazoles in the condensed phase: a sequential molecular dynamics/quantum mechanics study

    Article • Journal of Physics Condensed Matter, August 2004, Institute of Physics Publishing

    Teodorico C. Ramalho

  129. Theoretical evaluation of adiabatic and vertical electron affinity of some radiosensitizers in solution using FEP, ab initio and DFT methods

    Article • Biophysical Chemistry, August 2004, Elsevier

    Teodorico C. Ramalho

  130. THEORETICAL STUDY OF ADIABATIC AND VERTICAL ELECTRON AFFINITY OF RADIOSENSITIZERS IN SOLUTION PART 2: ANALOGUES OF TIRAPAZAMINE

    Article • Journal of Theoretical and Computational Chemistry, March 2004, World Scientific Pub Co Pte Lt

    Teodorico C. Ramalho

  131. Theoretical and experimental 13C and 15N NMR investigation of guanylhydrazones in solution

    Article • Magnetic Resonance in Chemistry, November 2003, Wiley

    Teodorico C. Ramalho

  132. Influence of nonbonded interactions in the kinetics of formation of chalcogenol esters from chalcogenoacetylenes

    Article • International Journal of Quantum Chemistry, January 2003, Wiley

    Teodorico C. Ramalho