All Stories

  1. Formation mechanism of glyoxal-DNA adduct, a DNA cross-link precursor

    Article • International Journal of Biological Macromolecules, May 2017, Elsevier

    Dr Francisco Munoz

  2. A Conceptual DFT Study of the Chemical Reactivity of Magnesium Octaethylporphyrin (MgOEP) as Predicted by the Minnesota Family of Density Functionals

    Article • Química Nova, February 2017, Sociedade Brasileira de Quimica (SBQ)

    Dr Francisco Munoz

  3. Application of DFT concepts to the study of the chemical reactivity of some resveratrol derivatives through the assessment of the validity of the “Koopmans in DFT” (KID) procedure

    Article • Journal of Theoretical and Computational Chemistry, December 2016, World Scientific Pub Co Pte Lt

    Dr Daniel Glossman-Mitnik, Dr Francisco Munoz

  4. A Molecular Electron Density Theory Study of the Chemical Reactivity of Cis- and Trans-Resveratrol

    Article • Molecules, December 2016, MDPI AG

    Dr Daniel Glossman-Mitnik, Dr Francisco Munoz

  5. Validation of the Koopman's Theorem in DFT by Means of the Calculation of the Conceptual DFT Descriptors of Three Fluorescent DNA Staining Dyes

    Article • Chemical Informatics, January 2016, Scitechnol Biosoft Pvt. Ltd.

    Dr Francisco Munoz

  6. Isodesmic reaction for accurate theoretical pKa calculations of amino acids and peptides

    Article • Physical Chemistry Chemical Physics, January 2016, Royal Society of Chemistry

    Dr Francisco Munoz

  7. Ortho-methylated 3-hydroxypyridines hinder hen egg-white lysozyme fibrillogenesis

    Article • Scientific Reports, July 2015, Nature

    Dr Francisco Munoz

  8. Scavenger mechanism of methylglyoxal by metformin. A DFT study

    Article • Theoretical Chemistry Accounts, April 2015, Springer Science + Business Media

    Dr Francisco Munoz

  9. A DFT study of the carboxymethyl-phosphatidylethanolamine formation from glyoxal and phosphatidylethanolamine surface. Comparison with the formation of N(ε)-(carboxymethyl)lysine from glyoxal andl-lysine

    Article • Physical Chemistry Chemical Physics, January 2015, Royal Society of Chemistry

    Dr Francisco Munoz

  10. Nonenzymatic Reactions above Phospholipid Surfaces of Biological Membranes: Reactivity of Phospholipids and Their Oxidation Derivatives

    Article • Oxidative Medicine and Cellular Longevity, January 2015, Hindawi Publishing Corporation

    Dr Francisco Munoz

  11. Mechanistic Insights in Glycation-Induced Protein Aggregation

    Article • Biomacromolecules, September 2014, American Chemical Society (ACS)

    Dr Francisco Munoz

  12. Theoretical pKacalculations with continuum model solvents, alternative protocols to thermodynamic cycles

    Article • International Journal of Quantum Chemistry, May 2014, Wiley

    Dr Francisco Munoz

  13. DFT study of the mechanism of the reaction of aminoguanidine with methylglyoxal

    Article • Journal of Molecular Modeling, April 2014, Springer Science + Business Media

    Dr Francisco Munoz

  14. A DFT Study of the Amadori Rearrangement above a Phosphatidylethanolamine Surface: Comparison to Reactions in Aqueous Environment

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

    Dr Francisco Munoz

  15. The hydrophobic substituent in aminophospholipids affects the formation kinetics of their Schiff bases

    Article • Bioorganic & Medicinal Chemistry Letters, April 2013, Elsevier

    Dr Francisco Munoz

  16. C–H Activation in Pyridoxal-5′-phosphate and Pyridoxamine-5′-phosphate Schiff Bases: Effect of Metal Chelation. A Computational Study

    Article • The Journal of Physical Chemistry B, February 2013, American Chemical Society (ACS)

    Dr Francisco Munoz

  17. Theoretical calculations of stability constants and pKa values of metal complexes in solution: application to pyridoxamine–copper(ii) complexes and their biological implications in AGE inhibition

    Article • Physical Chemistry Chemical Physics, January 2013, Royal Society of Chemistry

    Dr Francisco Munoz

  18. Isodesmic reaction for pK a calculations of common organic molecules

    Article • Theoretical Chemistry Accounts, December 2012, Springer Science + Business Media

    Dr Francisco Munoz

  19. C–H Activation in Pyridoxal-5′-phosphate Schiff Bases: The Role of the Imine Nitrogen. A Combined Experimental and Computational Study

    Article • The Journal of Physical Chemistry B, September 2012, American Chemical Society (ACS)

    Dr Francisco Munoz

  20. A comparative DFT study of the Schiff base formation from acetaldehyde and butylamine, glycine and phosphatidylethanolamine

    Article • Theoretical Chemistry Accounts, August 2012, Springer Science + Business Media

    Dr Francisco Munoz

  21. High- and Low-Spin Fe(III) Complexes of Various AGE Inhibitors

    Article • The Journal of Physical Chemistry A, March 2012, American Chemical Society (ACS)

    Dr Francisco Munoz

  22. Formation of Schiff Bases ofO-Phosphorylethanolamine andO-Phospho-d,l-serine with Pyridoxal 5′-Phosphate. Experimental and Theoretical Studies

    Article • The Journal of Physical Chemistry A, March 2012, American Chemical Society (ACS)

    Dr Francisco Munoz

  23. Towards a detailed description of pyridoxamine tautomeric species

    Article • New Journal of Chemistry, January 2012, Royal Society of Chemistry

    Dr Francisco Munoz

  24. DFT Study on Amino-Phospholipids Surface-Mediated Decomposition of Hydrogen Peroxide

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

    Dr Francisco Munoz

  25. Understanding non-enzymatic aminophospholipid glycation and its inhibition. Polar head features affect the kinetics of Schiff base formation

    Article • Bioorganic & Medicinal Chemistry, August 2011, Elsevier

    Dr Francisco Munoz

  26. Phenol Group in Pyridoxamine Acts as a Stabilizing Element for Its Carbinolamines and Schiff Bases

    Article • Chemistry & Biodiversity, July 2011, Wiley

    Dr Francisco Munoz

  27. Avoiding gas-phase calculations in theoretical pK a predictions

    Article • Theoretical Chemistry Accounts, May 2011, Springer Science + Business Media

    Dr Francisco Munoz

  28. Hydrolysis of a Chlorambucil Analogue. A DFT study.

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

    Dr Francisco Munoz

  29. Reactivity of a Phospholipid Monolayer Model under Periodic Boundary Conditions: A Density Functional Theory Study of the Schiff Base Formation between Phosphatidylethanolamine and Acetaldehyde

    Article • The Journal of Physical Chemistry B, December 2010, American Chemical Society (ACS)

    Dr Francisco Munoz

  30. Impact of the ionic forms on the UV-Vis spectra 2-hydroxybenzylamine. A TD-DFT study

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

    Dr Francisco Munoz

  31. DFT Studies on Schiff Base Formation of Vitamin B6 Analogues. Reaction between a Pyridoxamine-Analogue and Carbonyl Compounds

    Article • The Journal of Physical Chemistry A, April 2010, American Chemical Society (ACS)

    Dr Francisco Munoz

  32. Theoretical and experimental study of the vertical excitation energies in the ionic and tautomeric forms of 4-aminomethylpyridine

    Article • Journal of Photochemistry and Photobiology A Chemistry, January 2010, Elsevier

    Dr Francisco Munoz

  33. Absolute and relative pKa calculations of mono and diprotic pyridines by quantum methods

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

    Dr Francisco Munoz

  34. Simplification of the CBS-QB3 method for predicting gas-phase deprotonation free energies

    Article • International Journal of Quantum Chemistry, June 2009, Wiley

    Dr Francisco Munoz

  35. Cu2+ complexes of some AGEs inhibitors

    Article • Chemical Physics Letters, June 2009, Elsevier

    Dr Francisco Munoz

  36. Erratum to ‘Chelating power of LR-74, a new AGE-inhibitor’ [Chemical Physics Letters 465 (2008) 120]

    Article • Chemical Physics Letters, March 2009, Elsevier

    Dr Francisco Munoz

  37. Unexpected isomeric equilibrium in pyridoxamine Schiff bases

    Article • Bioorganic Chemistry, February 2009, Elsevier

    Dr Francisco Munoz

  38. Theoretical study on the distribution of atomic charges in the Schiff bases of 3-hydroxypyridine-4-aldehyde and alanine. The effect of the protonation state of the pyridine and imine nitrogen atoms

    Article • Chemical Physics, January 2009, Elsevier

    Dr Francisco Munoz

  39. Chelating power of LR-74, a new AGE-inhibitor

    Article • Chemical Physics Letters, November 2008, Elsevier

    Dr Francisco Munoz

  40. Evolution of class C β-lactamases: factors influencing their hydrolysis and recognition mechanisms

    Article • Theoretical Chemistry Accounts, July 2008, Springer Science + Business Media

    Dr Francisco Munoz

  41. A comparative study of the chemical reactivity of pyridoxamine, Ac-Phe-Lys and Ac-Cys with various glycating carbonyl compounds

    Article • Amino Acids, May 2008, Springer Science + Business Media

    Dr Francisco Munoz

  42. The pyridoxamine action on Amadori compounds: A reexamination of its scavenging capacity and chelating effect

    Article • Bioorganic & Medicinal Chemistry, May 2008, Elsevier

    Dr Francisco Munoz

  43. Kinetic Study of the Reaction of Glycolaldehyde with Two Glycation Target Models

    Article • Annals of the New York Academy of Sciences, April 2008, Wiley

    Dr Francisco Munoz

  44. A method, based on statistical moments, to evaluate the kinetic parameters involved in unstable enzyme systems

    Article • Journal of Mathematical Chemistry, November 2007, Springer Science + Business Media

    Dr Francisco Munoz

  45. Pyridoxamine, a scavenger agent of carbohydrates

    Article • International Journal of Chemical Kinetics, January 2007, Wiley

    Dr Francisco Munoz

  46. Density functional theory study of the thiolysis reaction in penicillins

    Article • Journal of Molecular Structure THEOCHEM, October 2006, Elsevier

    Dr Francisco Munoz

  47. Inhibition of Glycosylation Processes: the Reaction between Pyridoxamine and Glucose

    Article • Chemistry & Biodiversity, July 2005, Wiley

    Dr Francisco Munoz

  48. Molecular Modeling and Chemical Reactivity of Sanfetrinem and Derivatives

    Article • The Journal of Physical Chemistry B, May 2005, American Chemical Society (ACS)

    Dr Francisco Munoz

  49. Molecular Modeling ofHenry-Michaelis and Acyl-Enzyme Complexes between Imipenem andEnterobacter cloacae P99β-Lactamase

    Article • Chemistry & Biodiversity, May 2005, Wiley

    Dr Francisco Munoz

  50. Theoretical study of thiolysis in penicillins and cephalosporines

    Article • International Journal of Chemical Kinetics, January 2005, Wiley

    Dr Francisco Munoz

  51. Density Functional Theory Studies on Transimination of Vitamin B6 Analogues through Geminal Diamine Formation

    Article • The Journal of Physical Chemistry A, December 2004, American Chemical Society (ACS)

    Dr Francisco Munoz

  52. Photo-Induced Processes in Vitamin B6 Compounds

    Article • Chemistry & Biodiversity, July 2004, Wiley

    Dr Francisco Munoz

  53. DFT Studies on Schiff Base Formation of Vitamin B6Analogues

    Article • The Journal of Physical Chemistry A, November 2003, American Chemical Society (ACS)

    Dr Francisco Munoz

  54. Role of β-lactam carboxyl group on binding of penicillins and cephalosporins to class C β-lactamases

    Article • Proteins Structure Function and Bioinformatics, May 2003, Wiley

    Dr Francisco Munoz

  55. FT-IR study of pyridoxamine 5′ phosphate

    Article • Biochimica et Biophysica Acta (BBA) - Proteins and Proteomics, April 2003, Elsevier

    Dr Francisco Munoz

  56. Theoretical study of the alkaline hydrolysis of an aza-β-lactam derivative of clavulanic acid

    Article • Chemical Physics Letters, April 2003, Elsevier

    Dr Francisco Munoz

  57. Molecular modelling studies on Henry–Michaelis complexes of a class-C β-lactamase and β-lactam compounds

    Article • Journal of Molecular Structure THEOCHEM, February 2002, Elsevier

    Dr Francisco Munoz

  58. Theoretical studies on transimination of vitamin B6 analogs

    Article • International Journal of Quantum Chemistry, January 2002, Wiley

    Dr Francisco Munoz

  59. Theoretical studies on Schiff base formation of vitamin b6 analogues

    Article • Journal of Molecular Structure THEOCHEM, January 2002, Elsevier

    Dr Francisco Munoz

  60. The role of a β-proton transfer donor in the degradation of benzylpenicillin

    Article • Journal of Molecular Catalysis A Chemical, October 2001, Elsevier

    Dr Francisco Munoz

  61. Bioinorganic chemistry of copper(II) complexes of N-salicylidene-aminoacidato: associative versus dissociative mechanism in the formation of copper ternary complexes with 2-aminopyridine (or pyrimidine). An ab initio study

    Article • Polyhedron, September 2001, Elsevier

    Dr Francisco Munoz

  62. Article • Journal of Computer-Aided Molecular Design, January 2001, Springer Science + Business Media

    Dr Francisco Munoz

  63. Theoretical Study of the Alkaline Hydrolysis of a Bicyclic Aza-β-lactam

    Article • The Journal of Physical Chemistry B, November 2000, American Chemical Society (ACS)

    Dr Francisco Munoz

  64. Ab initio study of the alkaline hydrolysis of a thio-β-lactam structure

    Article • Chemical Physics Letters, August 2000, Elsevier

    Dr Francisco Munoz

  65. Thiol-catalysed hydrolysis of benzylpenicillin

    Article • Journal of the Chemical Society Perkin Transactions 2, January 2000, Royal Society of Chemistry

    Dr Francisco Munoz

  66. PM3 study of reactivity of non-classical β-lactam structures

    Article • Journal of Molecular Structure THEOCHEM, December 1999, Elsevier

    Dr Francisco Munoz

  67. Study of the Alkaline Hydrolysis of the Azetidin-2-one Ring byab initioMethods: Influence of the solvent

    Article • Helvetica Chimica Acta, May 1997, Wiley

    Dr Francisco Munoz

  68. The Degradation Mechanism of an Oral Cephalosporin: Cefaclor

    Article • Helvetica Chimica Acta, October 1996, Wiley

    Dr Francisco Munoz

  69. Theoretical Calculations of β-Lactam Antibiotics. Part VII. Influence of the solvent on the basic hydrolysis of the β-lactam ring

    Article • Helvetica Chimica Acta, March 1996, Wiley

    Dr Francisco Munoz

  70. Theoretical Calculations of β-Lactam Antibiotics. Part VI. AM1 calculations of alkaline hydrolysis of clavulanic acid

    Article • Helvetica Chimica Acta, September 1994, Wiley

    Dr Francisco Munoz

  71. Alkaline Hydrolysis of Cefotaxime. A HPLC and 1HnmR Study

    Article • Journal of Pharmaceutical Sciences, March 1994, Elsevier

    Dr Francisco Munoz

  72. HPLC and1H-NMR Studies of Alkaline Hydrolysis of Some 7-(Oxyiminoacyl)cephalosporins

    Article • Helvetica Chimica Acta, December 1993, Wiley

    Dr Francisco Munoz

  73. Degradation of Cephaloridine on Alkaline Hydrolysis

    Article • Helvetica Chimica Acta, June 1993, Wiley

    Dr Francisco Munoz

  74. Kinetic Study on Stability ofSchiffBase of Pyridoxal 5′-Phosphate and Leucine in Water Media with Cationic Surfactants

    Article • Helvetica Chimica Acta, June 1992, Wiley

    Dr Francisco Munoz

  75. Kinetic and thermodynamic parameters forSchiff-rase formation between 5′-deoxypyridoxal and hexylamine

    Article • Helvetica Chimica Acta, October 1990, Wiley

    Dr Francisco Munoz

  76. The influence of temperature on the binding of AMP to phosphorylase b

    Article • International Journal of Biological Macromolecules, August 1985, Elsevier

    Dr Francisco Munoz