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Conformational energy penalties of protein-bound ligands
The results indicate that further developments of the force fields and of the dielectric continuum solvation model are required for reliable calculations on the conformational properties of this type of compounds.
Mechanistic Studies of Copper-Catalyzed Alkene Aziridination
The mechanism of the copper-catalyzed aziridination of alkenes using [N-(p-toluenesulfonyl)imino]phenyliodinane (PhINTs) as the nitrene source has been elucidated by a combination of hybrid density...
The mechanism for the rhodium-catalyzed decarbonylation of aldehydes: a combined experimental and theoretical study.
The theoretical kinetic isotope effects based on this mechanism were in excellent agreement with the experimental values for both substrates, but only when migratory extrusion of CO was selected as the rate-determining step.
Structure-based rationale for selectivity in the asymmetric allylic alkylation of cycloalkenyl esters employing the Trost 'Standard Ligand' (TSL): isolation, analysis and alkylation of the monomeric
A new model involving two regiochemically distinct (NH) and (CO) locations for nucleofuge or nucleophile binding, may prove of broad utility for the interpretation of the selectivity in asymmetric allylic alkylation reactions catalyzed by Pd complexes of (R,R)-1 and related ligands.
Oxidative Addition of Aryl Chlorides to Monoligated Palladium(0): A DFT-SCRF Study
Oxidative addition of aryl chlorides to palladium has been investigated by hybrid density functional theory methods (B3LYP), including a continuum model describing the solvent implicitly. A series of
S-adenosylmethionine conformations in solution and in protein complexes: conformational influences of the sulfonium group.
Comparisons of NMR results for AdoMet with those for the uncharged S-adenosylhomocysteine and 5'-methylthioadenosine, and the anionic ATP, indicate that the solution conformations are not dictated mainly by molecular charge.
A comparison of conformational energies calculated by several molecular mechanics methods
Several commonly used molecular mechanics force fields have been tested for accuracy in conformational energy calculations. Differences in performance between the force fields are discussed for
Memory and dynamics in Pd-catalyzed allylic alkylation with P,N-ligands
Abstract The memory effect, known to exert a strong influence on selectivity in some applications of the Pd-catalyzed allylic alkylation, has been investigated for a catalytic system based on a
Mechanism of Air Oxidation of the Fragrance Terpene Geraniol.
The fragrance terpene geraniol autoxidizes upon air exposure and forms a mixture of oxidation products, some of which are skin sensitizers, and plausible reaction pathways for formation are proposed.