All Stories

  1. Formation mechanism of glyoxal-DNA adduct, a DNA cross-link precursor
  2. A Conceptual DFT Study of the Chemical Reactivity of Magnesium Octaethylporphyrin (MgOEP) as Predicted by the Minnesota Family of Density Functionals
  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
  4. A Molecular Electron Density Theory Study of the Chemical Reactivity of Cis- and Trans-Resveratrol
  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
  6. Isodesmic reaction for accurate theoretical pKa calculations of amino acids and peptides
  7. Ortho-methylated 3-hydroxypyridines hinder hen egg-white lysozyme fibrillogenesis
  8. Scavenger mechanism of methylglyoxal by metformin. A DFT study
  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
  10. Nonenzymatic Reactions above Phospholipid Surfaces of Biological Membranes: Reactivity of Phospholipids and Their Oxidation Derivatives
  11. Mechanistic Insights in Glycation-Induced Protein Aggregation
  12. Theoretical pKacalculations with continuum model solvents, alternative protocols to thermodynamic cycles
  13. DFT study of the mechanism of the reaction of aminoguanidine with methylglyoxal
  14. A DFT Study of the Amadori Rearrangement above a Phosphatidylethanolamine Surface: Comparison to Reactions in Aqueous Environment
  15. The hydrophobic substituent in aminophospholipids affects the formation kinetics of their Schiff bases
  16. C–H Activation in Pyridoxal-5′-phosphate and Pyridoxamine-5′-phosphate Schiff Bases: Effect of Metal Chelation. A Computational Study
  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
  18. Isodesmic reaction for pK a calculations of common organic molecules
  19. C–H Activation in Pyridoxal-5′-phosphate Schiff Bases: The Role of the Imine Nitrogen. A Combined Experimental and Computational Study
  20. A comparative DFT study of the Schiff base formation from acetaldehyde and butylamine, glycine and phosphatidylethanolamine
  21. High- and Low-Spin Fe(III) Complexes of Various AGE Inhibitors
  22. Formation of Schiff Bases ofO-Phosphorylethanolamine andO-Phospho-d,l-serine with Pyridoxal 5′-Phosphate. Experimental and Theoretical Studies
  23. Towards a detailed description of pyridoxamine tautomeric species
  24. DFT Study on Amino-Phospholipids Surface-Mediated Decomposition of Hydrogen Peroxide
  25. Understanding non-enzymatic aminophospholipid glycation and its inhibition. Polar head features affect the kinetics of Schiff base formation
  26. Phenol Group in Pyridoxamine Acts as a Stabilizing Element for Its Carbinolamines and Schiff Bases
  27. Avoiding gas-phase calculations in theoretical pK a predictions
  28. Hydrolysis of a Chlorambucil Analogue. A DFT study.
  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
  30. Impact of the ionic forms on the UV-Vis spectra 2-hydroxybenzylamine. A TD-DFT study
  31. DFT Studies on Schiff Base Formation of Vitamin B6 Analogues. Reaction between a Pyridoxamine-Analogue and Carbonyl Compounds
  32. Theoretical and experimental study of the vertical excitation energies in the ionic and tautomeric forms of 4-aminomethylpyridine
  33. Absolute and relative pKa calculations of mono and diprotic pyridines by quantum methods
  34. Simplification of the CBS-QB3 method for predicting gas-phase deprotonation free energies
  35. Cu2+ complexes of some AGEs inhibitors
  36. Erratum to ‘Chelating power of LR-74, a new AGE-inhibitor’ [Chemical Physics Letters 465 (2008) 120]
  37. Unexpected isomeric equilibrium in pyridoxamine Schiff bases
  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
  39. Chelating power of LR-74, a new AGE-inhibitor
  40. Evolution of class C β-lactamases: factors influencing their hydrolysis and recognition mechanisms
  41. A comparative study of the chemical reactivity of pyridoxamine, Ac-Phe-Lys and Ac-Cys with various glycating carbonyl compounds
  42. The pyridoxamine action on Amadori compounds: A reexamination of its scavenging capacity and chelating effect
  43. Kinetic Study of the Reaction of Glycolaldehyde with Two Glycation Target Models
  44. A method, based on statistical moments, to evaluate the kinetic parameters involved in unstable enzyme systems
  45. Pyridoxamine, a scavenger agent of carbohydrates
  46. Density functional theory study of the thiolysis reaction in penicillins
  47. Inhibition of Glycosylation Processes: the Reaction between Pyridoxamine and Glucose
  48. Molecular Modeling and Chemical Reactivity of Sanfetrinem and Derivatives
  49. Molecular Modeling ofHenry-Michaelis and Acyl-Enzyme Complexes between Imipenem andEnterobacter cloacae P99β-Lactamase
  50. Theoretical study of thiolysis in penicillins and cephalosporines
  51. Density Functional Theory Studies on Transimination of Vitamin B6 Analogues through Geminal Diamine Formation
  52. Photo-Induced Processes in Vitamin B6 Compounds
  53. DFT Studies on Schiff Base Formation of Vitamin B6Analogues
  54. Role of β-lactam carboxyl group on binding of penicillins and cephalosporins to class C β-lactamases
  55. FT-IR study of pyridoxamine 5′ phosphate
  56. Theoretical study of the alkaline hydrolysis of an aza-β-lactam derivative of clavulanic acid
  57. Molecular modelling studies on Henry–Michaelis complexes of a class-C β-lactamase and β-lactam compounds
  58. Theoretical studies on transimination of vitamin B6 analogs
  59. Theoretical studies on Schiff base formation of vitamin b6 analogues
  60. The role of a β-proton transfer donor in the degradation of benzylpenicillin
  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
  62. Theoretical Study of the Alkaline Hydrolysis of a Bicyclic Aza-β-lactam
  63. Ab initio study of the alkaline hydrolysis of a thio-β-lactam structure
  64. Thiol-catalysed hydrolysis of benzylpenicillin
  65. PM3 study of reactivity of non-classical β-lactam structures
  66. Study of the Alkaline Hydrolysis of the Azetidin-2-one Ring byab initioMethods: Influence of the solvent
  67. The Degradation Mechanism of an Oral Cephalosporin: Cefaclor
  68. Theoretical Calculations of β-Lactam Antibiotics. Part VII. Influence of the solvent on the basic hydrolysis of the β-lactam ring
  69. Theoretical Calculations of β-Lactam Antibiotics. Part VI. AM1 calculations of alkaline hydrolysis of clavulanic acid
  70. Alkaline Hydrolysis of Cefotaxime. A HPLC and 1HnmR Study
  71. HPLC and1H-NMR Studies of Alkaline Hydrolysis of Some 7-(Oxyiminoacyl)cephalosporins
  72. Degradation of Cephaloridine on Alkaline Hydrolysis
  73. Kinetic Study on Stability ofSchiffBase of Pyridoxal 5′-Phosphate and Leucine in Water Media with Cationic Surfactants
  74. Kinetic and thermodynamic parameters forSchiff-rase formation between 5′-deoxypyridoxal and hexylamine
  75. The influence of temperature on the binding of AMP to phosphorylase b