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Conformational energy penalties of protein-bound ligands
The conformational energies required for ligands to adopt their bioactive conformations were calculated for 33 ligand–protein complexes using the generalized Born/solvent accessible surface (GB/SA) solvation model. Expand
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S-adenosylmethionine conformations in solution and in protein complexes: conformational influences of the sulfonium group.
S-Adenosylmethionine (AdoMet) and other sulfonium ions play central roles in the metabolism of all organisms. The conformational preferences of AdoMet and two other biologically important sulfoniumExpand
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The mechanism for the rhodium-catalyzed decarbonylation of aldehydes: a combined experimental and theoretical study.
The mechanism for the rhodium-catalyzed decarbonylation of aldehydes was investigated by experimental techniques (Hammett studies and kinetic isotope effects) and extended by a computational studyExpand
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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...
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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
The solution-phase structures of the monomeric forms of the cationic Pd-eta(3)-allyl and Pd-eta(3)-cyclohexenyl complexes [Pd(R,R)-1(eta(3)-C(3)H(5))](+) (7(+)) and [Pd(R,R)-1(eta(3)-C(6)H(9))](+)Expand
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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 ofExpand
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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 forExpand
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Theoretical Investigation of Steric and Electronic Effects in Coenzyme B12 Models
In this study, the first density functional theory calculations on B12 models that contain the entire corrin ring are presented to evaluate earlier findings by other groups. Eight octahedral corrin...
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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. Reactions of geraniol with O2 have been studied with DFTExpand
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