about
Designing a new Diels-Alderase: a combinatorial, semirational approach including dynamic optimization.Molecular dynamics study of zinc binding to cysteines in a peptide mimic of the alcohol dehydrogenase structural zinc site.Nucleophilic Aromatic Substitution Reactions Described by the Local Electron Attachment Energy."Adapted Linear Interaction Energy": A Structure-Based LIE Parametrization for Fast Prediction of Protein-Ligand Affinities.Utilizing the σ-complex stability for quantifying reactivity in nucleophilic substitution of aromatic fluorides.pH-dependent mutarotation of 1-thioaldoses in water. Unexpected behavior of (2s)-D-aldopyranoses.Diastereoselective one-pot tandem synthesis of 3-substituted isoindolinones: a mechanistic investigation.Computational design of a Diels-Alderase from a thermophilic esterase: the importance of dynamics.Validation of a computational model for predicting the site for electrophilic substitution in aromatic systems.Kinetic stability and propellant performance of green energetic materials.Quantitative analysis of molecular surfaces: areas, volumes, electrostatic potentials and average local ionization energies.Generation of soluble oligomeric beta-amyloid species via copper catalyzed oxidation with implications for Alzheimer's disease: a DFT study.A theoretical study of the uncatalyzed and BF3-assisted Baeyer-Villiger reactions.On the method-dependence of transition state asynchronicity in Diels-Alder reactions.Control of the ambident reactivity of the nitrite ion.Reactivity of metal oxide clusters with hydrogen peroxide and water--a DFT study evaluating the performance of different exchange-correlation functionals.Carbon-carbon bonds by hydrolytic enzymes.Thermochemistry of arylselanyl radicals and the pertinent ions in acetonitrile.Rational design of a lipase to accommodate catalysis of Baeyer-Villiger oxidation with hydrogen peroxide.Segmental analysis of molecular surface electrostatic potentials: application to enzyme inhibition.Computational study of the amination of halobenzenes and phenylpentazole. A viable route to isolate the pentazolate anion?Novel approach for identifying key residues in enzymatic reactions: proton abstraction in ketosteroid isomerase.Exploring the active-site of a rationally redesigned lipase for catalysis of Michael-type additions.The use of the electrostatic potential at the molecular surface in recognition interactions: dibenzo-p-dioxins and related systems.Elucidation of the thermochemical properties of triphenyl- or tributyl-substituted Si-, Ge-, and Sn-centered radicals by means of electrochemical approaches and computations.Synergistic activation of the Diels-Alder reaction by an organic catalyst and substituents: a computational study.Rhodanine dyes for dye-sensitized solar cells : spectroscopy, energy levels and photovoltaic performance.Direct epoxidation in Candida antarctica lipase B studied by experiment and theory.Tuning the HOMO and LUMO energy levels of organic chromophores for dye sensitized solar cells.Mechanism and regioselectivity of electrophilic aromatic nitration in solution: the validity of the transition state approach.Local Electron Attachment Energy and Its Use for Predicting Nucleophilic Reactions and Halogen Bonding.Extending the σ-Hole Concept to Metals: An Electrostatic Interpretation of the Effects of Nanostructure in Gold and Platinum Catalysis.Novel 1,3-dipolar cycloadditions of dinitraminic acid: implications for the chemical stability of ammonium dinitramide.Dehydrogenation of methanol on Cu2O(100) and (111).Dual Lewis Acid/Lewis Base Catalyzed Acylcyanation of Aldehydes: A Mechanistic Study.σ-Holes and σ-lumps direct the Lewis basic and acidic interactions of noble metal nanoparticles: introducing regium bonds.In situ investigations of Fe3+ induced complexation of adsorbed Mefp-1 protein film on iron substrate.Theoretical Investigation into Rate-Determining Factors in Electrophilic Aromatic Halogenation.Phosphine-catalyzed disulfide metathesis.Searching for the thermodynamic limit--a DFT study of the step-wise water oxidation of the bipyramidal Cu7 cluster.
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description
hulumtues
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researcher
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հետազոտող
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Tore Brinck
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Tore Brinck
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Tore Brinck
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Tore Brinck
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Tore Brinck
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Tore Brinck
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Tore Brinck
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Tore Brinck
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Tore Brinck
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Tore Brinck
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Tore Brinck
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Tore Brinck
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Tore Brinck
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Tore Brinck
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Tore Brinck
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