All Stories

  1. Diaryl ethers with carboxymethoxyphenacyl motif as potent HIV-1 reverse transcriptase inhibitors with improved solubility
  2. Theoretical studies of energetics and binding isotope effects of binding a triazole-based inhibitor to HIV-1 reverse transcriptase
  3. Binding Isotope Effects as a Tool for Distinguishing Hydrophobic and Hydrophilic Binding Sites of HIV-1 RT
  4. 1,4-Disubstituted Thiosemicarbazide Derivatives are Potent Inhibitors of Toxoplasma gondii Proliferation
  5. Molecular Dynamics Simulation of Nitrobenzene Dioxygenase Using AMBER Force Field
  6. Pharmacological and Structure-Activity Relationship Evaluation of 4-aryl-1-Diphenylacetyl(thio)semicarbazides
  7. A DFT Study of the cis-Dihydroxylation of Nitroaromatic Compounds Catalyzed by Nitrobenzene Dioxygenase
  8. A DFT study of permanganate oxidation of toluene and its ortho-nitroderivatives
  9. A DFT and ONIOM study of C–H hydroxylation catalyzed by nitrobenzene 1,2-dioxygenase
  10. Assessing Molecular Docking Tools for Relative Biological Activity Prediction: A Case Study of Triazole HIV-1 NNRTIs
  11. Binding modes of DL-2-haloacid dehalogenase revealed by crystallography, modeling and isotope effects studies
  12. Isotopic Analysis of Oxidative Pollutant Degradation Pathways Exhibiting Large H Isotope Fractionation
  13. Binding Isotope Effects
  14. Structure–cytotoxic activity relationship of 3-arylideneflavanone and chromanone (E,Z isomers) and 3-arylflavones
  15. Cytotoxic effect and molecular docking of 4-ethoxycarbonylmethyl-1-(piperidin-4-ylcarbonyl)-thiosemicarbazide—a novel topoisomerase II inhibitor
  16. Cytochrome P450-Catalyzed Degradation of Nicotine: Fundamental Parameters Determining Hydroxylation by Cytochrome P450 2A6 at the 5′-Carbon or the N-Methyl Carbon
  17. Does dehydrocyclization of 4-benzoylthiosemicarbazides in acetic acid lead to s-triazoles or thiadiazoles?
  18. Extending Limits of Chlorine Kinetic Isotope Effects
  19. Cytochrome P450 Monooxygenase‐Catalyzed Ring Opening of the Bicyclic Amine, Nortropine: An Experimental and DFT Computational Study
  20. Isotopic fractionation - chemical v. environmental perspective
  21. Valence anions of N-acetylproline in the gas phase: Computational and anion photoelectron spectroscopic studies
  22. Measurements of Heavy-Atom Isotope Effects Using 1H NMR Spectroscopy
  23. Elucidation of the mechanism of N-demethylation catalyzed by cytochrome P450 monooxygenase is facilitated by exploiting nitrogen-15 heavy isotope effects
  24. Binding Ligands and Cofactor toL-Lactate Dehydrogenase from Human Skeletal and Heart Muscles
  25. Theoretical evaluation of isotopic fractionation factors in oxidation reactions of benzene, phenol and chlorophenols
  26. Synthetic route to isotopically labelled‐oxamate
  27. DFT Study of Trichloroethene Reaction with Permanganate in Aqueous Solution
  28. Differences and similarities in binding of pyruvate and l-lactate in the active site of M4 and H4 isoforms of human lactate dehydrogenase
  29. Biological and docking studies of topoisomerase IV inhibition by thiosemicarbazides
  30. Importance of the Lactate Dehydrogenase Quaternary Structure in Theoretical Calculations
  31. Kinetics and Dynamics
  32. Antimicrobial Properties of 4-Aryl-3-(2-methyl-furan-3-yl)-Δ2-1,2,4-triazoline-5-thiones
  33. Tautomeric forms study of 1H-(2′-pyridyl)-3-methyl-5-hydroxypyrazole and 1H-(2′-pyridyl)-3-phenyl-5-hydroxypyrazole. Synthesis, structure, and cytotoxic activity of their complexes with palladium(II) ions
  34. Modeling excitation properties of iridium complexes
  35. Modeling of Isotope Effects on Binding Oxamate to Lactic Dehydrogenase
  36. Micropreparative isolation of Cu(II) complexes of isoniazid and ethambutol and determination of their structures
  37. Quantum Catalysis in Enzymes
  38. DFT and ONIOM(DFT:MM) Studies on Co−C Bond Cleavage and Hydrogen Transfer in B12-Dependent Methylmalonyl-CoA Mutase. Stepwise or Concerted Mechanism?
  39. ChemInform Abstract: Synthesis and Theoretical Characterization of Some New 4-Substituted-1,3-diphenyl-5-thioxo-4,5-dihydro-1H-1,2,4-triazoles with Potential Pharmacological Activity.
  40. Molecular Vibrations
  41. Isotope Separation
  42. Isotope Effects
  43. Kinetic Isotope Effects on Chemical Reactions
  44. The Born–Oppenheimer Approximation: Potential Energy Surfaces
  45. Instrumentation and Experimental Techniques
  46. Enzymes; Aqueous Solvent IE’S
  47. Reduced Equations of State: Critical Property Isotope Effects
  48. Kinetic Isotope Effects Continued: Variational Transition State Theory and Tunneling
  49. Isotope Effects on Dipole Moments, Polarizability, NMR Shielding, and Molar Volume
  50. Isotope Effects on Equilibrium Constants of Chemical Reactions; Transition State Theory of Isotope Effects
  51. Isotope Effects in Unimolecular Processes: “Mass Independent” Isotope Fractionation and the Ozone Problem
  52. Isotope Effects in Nature: Geochemical and Environmental Studies
  53. Condensed Phase Isotope Effects; Isotope Effects in Non-ideal Gases
  54. A Short History of Early Work on Isotopes
  55. A DFT Study of the Kinetic Isotope Effects on the Competing SN2 and E2 Reactions between Hypochlorite Anion and Ethyl Chloride
  56. Mechanistic Analysis of the Base-Catalyzed HF Elimination from 4-Fluoro-4-(4′-nitrophenyl)butane-2-one Based on Liquid-Phase Kinetic Isotope Effects Calculated by Dynamics Modeling with Multidimensional Tunneling
  57. Altered Transition State for the Reaction of an RNA Model Catalyzed by a Dinuclear Zinc(II) Catalyst
  58. Synthesis and theoretical characterization of some new 4-substituted-1,3-diphenyl-5-thioxo-4,5-dihydro-1 H -1,2,4-triazoles with potential pharmacological activity
  59. Chemical and Pharmacological Properties of 3-(Thiophen-2-yl)-4-substituted-Δ2-1,2,4-triazoline-5-thiones
  60. Influence of the Solvent Description on the Predicted Mechanism of SN2 Reactions
  61. Kinetic Isotope Effects on Dehalogenations at an Aromatic Carbon
  62. Enzyme mechanisms from molecular modeling and isotope effects
  63. Thiol–thione tautomeric forms recognition on the example of 4‐[3‐(2‐methyl‐furan‐3‐yl)‐5‐thioxo‐1,2,4‐triazolin‐4‐yl]acetic acid
  64. Mechanism of 4‐methyl‐1,2,4‐triazol‐3‐thione reaction with formaldehyde
  65. ChemInform Abstract: Reaction of Hydrazide of (Tetrazol‐5‐yl)acetic Acid with Isothiocyanates and Antimicrobial Investigations of Newly‐Obtained Compounds.
  66. Synthesis and pharmacological properties of 3-(2-methyl-furan-3-yl)-4-substituted-Δ2-1,2,4-triazoline-5-thiones
  67. Synthesis, crystal structure, theoretical calculation and cytotoxic effect of new Pt(ii), Pd(ii) and Cu(ii) complexes with pyridine-pyrazoles derivatives
  68. Carbon and secondary deuterium kinetic isotope effects on SN2 methyl transfer reactions
  69. Mechanism of 4‐methyl‐1,2,4‐triazol‐3‐thiole reaction with formaldehyde. A DFT study
  70. Analysis of Conformer Stability for 1,3,8-Trihydroxynaphthalene:  Natural Substrate of Fungal Trihydroxynaphthalene Reductase
  71. Computational studies of the cyclization of thiosemicarbazides
  72. Progress in understanding the N-demethylation of alkaloids by exploiting isotopic techniques
  73. Investigation of the mechanism of nicotine demethylation in Nicotiana through 2H and 15N heavy isotope effects: Implication of cytochrome P450 oxidase and hydroxyl ion transfer
  74. The Assignment of the Absolute Configuration of Diethyl Hydroxy- and Aminophosphonates by1H and31P NMR Using Naproxen as a Reliable Chiral Derivatizing Agent
  75. Substrate-Enzyme Interactions from Modeling and Isotope Effects
  76. Reaction of Hydrazide of (Tetrazol-5-yl)acetic Acid with Isothiocyanates and Antimicrobial Investigations of Newly-Obtained Compounds
  77. Synthesis, Cytotoxic Effect, and Structure−Activity Relationship of Pd(II) Complexes with Coumarin Derivatives
  78. Hydrogen Atom Transfers in B 12 Enzymes
  79. The Effect of Solvent on the Structure of the Transition State for the SN2 Reaction between Cyanide Ion and Ethyl Chloride in DMSO and THF Probed with Six Different Kinetic Isotope Effects
  80. Mechanism of the Reaction Catalyzed by dl-2-Haloacid Dehalogenase As Determined from Kinetic Isotope Effects
  81. Computational Insights into the Mechanism of Radical Generation in B12-Dependent Methylmalonyl-CoA Mutase
  82. Chlorine Kinetic Isotope Effects on Biological Systems
  83. Dependence of Transition State Structure on Substrate:  The Intrinsic C-13 Kinetic Isotope Effect Is Different for Physiological and Slow Substrates of the Ornithine Decarboxylase Reaction Because of Different Hydrogen Bonding Structures
  84. A New Interpretation of Chlorine Leaving Group Kinetic Isotope Effects; A Theoretical Approach
  85. Validation of semiempirical methods for modeling of corrinoid systems
  86. Benchmark Results for Hydrogen Atom Transfer between Carbon Centers and Validation of Electronic Structure Methods for Bond Energies and Barrier Heights
  87. Calculations of Substituent and Solvent Effects on the Kinetic Isotope Effects of Menshutkin Reactions
  88. Experimental and Theoretical Multiple Kinetic Isotope Effects for an SN2 Reaction. An Attempt to Determine Transition‐State Structure and the Ability of Theoretical Methods to Predict Experimental Kinetic Isotope Effects
  89. Chlorine Kinetic Isotope Effects on Enzymatic Dehalogenations
  90. How Well Does Microsolvation Represent Macrosolvation? A Test Case:  Dynamics of Decarboxylation of 4-Pyridylacetic Acid Zwitterion
  91. Determination of the Chlorine Kinetic Isotope Effect on the 4-Chlorobenzoyl-CoA Dehalogenase-Catalyzed Nucleophilic Aromatic Substitution
  92. Preparation of18O-labelled nicotinamide
  93. Borderline between E1cB and E2 Mechanisms. Chlorine Isotope Effects in Base-Promoted Elimination Reactions
  94. Theoretical evaluation of the hydrogen kinetic isotope effect on the first step of the methylmalonyl-CoA mutase reaction
  95. Chlorine Kinetic Isotope Effect on the Fluoroacetate Dehalogenase Reaction
  96. Nitrogen Kinetic Isotope Effects on the Decarboxylation of 4-Pyridylacetic Acid
  97. Solvent-Dependent Transition States for Decarboxylations
  98. Chlorine Kinetic Isotope Effects on the Haloalkane Dehalogenase Reaction
  99. H-Bonding in Alcohols Is Reflected in the Cα−H Bond Strength:  Variation of C−D Vibrational Frequency and Fractionation Factor
  100. Tritium Secondary Kinetic Isotope Effect on Phenylalanine Ammonia-Lyase-Catalyzed Reaction
  101. Kinetic and isotope effect studies on the intermediacy of ethyl metathiophosphate in ethanolysis of O-ethyl N-1-adamantyl phosphoramidothioate
  102. Dependence of isotope effects on conformation in decarboxylation of 3-carboxybenzisoxazoles
  103. Isotope effects on binding
  104. Structural Aspects and Rearrangement of Radical Cations Generated from NADH Analogues
  105. Theoretical calculations of heavy-atom isotope effects
  106. Equilibrium Isotope Effect on Ternary Complex Formation of [1-18O]Oxamate with NADH and Lactate Dehydrogenase
  107. Theoretical calculations of heavy-atom isotope effects
  108. Kinetic Isotope Effects on Substrate Association: Reactions of Phosphoenolpyruvate with Phosphoenolpyruvate Carboxylase and Pyruvate Kinase
  109. Kinetic Isotope Effects on Ethyl Metaphosphate Transfer from a Phosphoramidate to Ethanol
  110. Semiempirical calculations of the oxygen equilibrium isotope effect on binding of oxamate to lactate dehydrogenase
  111. Heavy atom isotope effects on enzymatic reactions
  112. Photochemical and radiolytic cleavage of 10‐methylacridine dimer in solutions and cryogenic glasses
  113. Carbon kinetic isotope effects on the spontaneous and antibody-catalyzed decarboxylation of 5-nitro-3-carboxybenzisoxazole
  114. Significance of the cis–trans isomerization of early intermediates in the carotene biosynthetic pathway
  115. Semiempirical SCF‐MO calculations of kinetic isotope effects
  116. Investigation of the enzymic mechanism of yeast orotidine-5'-monophosphate decarboxylase using carbon-13 kinetic isotope effects
  117. Nitrogen and deuterium isotope effects on quaternization of N,N-dimethyl-p-toluidine
  118. Numerical evaluation of the time-dependence of concentrations, rates and kinetic isotope effects
  119. Some analytical aspects of the measurement of heavy-atom kinetic isotope effects
  120. Isotope effect evidence for the zinc hydroxide mechanism of carbonic anhydrase catalysis
  121. Phosphorus-sulfur bond order in phosphothioate anions
  122. Evaluation of normal frequencies for isotopic nonlinear X-Y-Z molecules by a programmable calculator
  123. Mechanism of the spontaneous dehydration of bicarbonate ion
  124. On the application of the steady state to kinetic isotope effects
  125. Carbon isotope effect on dehydration of bicarbonate ion catalyzed by carbonic anhydrase
  126. Relative kinetic isotope effects of heavy atoms
  127. Relative sulfur-36-sulfur-34 kinetic isotope effects
  128. Sulfur-34, sulfur-36, and oxygen-18 isotope effects on phosphorus-31 chemical shifts in thiophosphate anhydrides
  129. 36S and 18O isotope effects in infrared spectra of monothiopyrophosphates
  130. Synthesis of N,N‐dimethyl[2‐14C] morpholinium chloride
  131. Direct mass spectrometric analysis of the 18O/16O ratio in sulfur‐containing organophosphorus compounds