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- Publications
- Influence
Conformational energy penalties of protein-bound ligands
- J. Boström, P. Norrby, T. Liljefors
- Computer Science, Chemistry
- J. Comput. Aided Mol. Des.
- 29 May 1998
TLDR
S-adenosylmethionine conformations in solution and in protein complexes: conformational influences of the sulfonium group.
- G. Markham, P. Norrby, C. Bock
- Chemistry, Medicine
- Biochemistry
- 23 May 2002
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 sulfonium… Expand
The mechanism for the rhodium-catalyzed decarbonylation of aldehydes: a combined experimental and theoretical study.
- P. Fristrup, M. Kreis, Anders Palmelund, P. Norrby, R. Madsen
- Chemistry, Medicine
- Journal of the American Chemical Society
- 28 February 2008
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 study… Expand
Mechanistic Studies of Copper-Catalyzed Alkene Aziridination
- P. Brandt, M. Södergren, ‡. A. Pher G. Andersson, P. Norrby
- Chemistry
- 29 July 2000
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...
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…
- Craig P. Butts, Emane Filali, G. Lloyd-Jones, P. Norrby, David A. Sale, York Schramm
- Medicine, Chemistry
- Journal of the American Chemical Society
- 12 May 2009
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
Oxidative Addition of Aryl Chlorides to Monoligated Palladium(0): A DFT-SCRF Study
- Mårten S G Ahlquist, P. Norrby
- Chemistry
- 3 January 2007
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… Expand
A comparison of conformational energies calculated by several molecular mechanics methods
- K. Gundertofte, T. Liljefors, P. Norrby, I. Pettersson
- Chemistry
- 1 March 1996
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… Expand
Theoretical Investigation of Steric and Electronic Effects in Coenzyme B12 Models
- Kasper P. Jensen, S. P. Sauer, A. Liljefors, P. Norrby
- Chemistry
- 6 January 2001
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...
Mechanism of Air Oxidation of the Fragrance Terpene Geraniol.
- Carina Bäcktorp, L. Hagvall, A. Boerje, A. Karlberg, P. Norrby, G. Nyman
- Chemistry, Medicine
- Journal of chemical theory and computation
- 2008
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 DFT… Expand