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.
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.
The mechanism for the rhodium-catalyzed decarbonylation of aldehydes: a combined experimental and theoretical study.
- P. Fristrup, Michael Kreis, Anders Palmelund, P. Norrby, R. Madsen
- ChemistryJournal of the American Chemical Society
- 28 February 2008
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.
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...
Computational prediction of chemical reactions: current status and outlook.
Organic reactivity from mechanism to machine learning
- K. Jorner, A. Tomberg, C. Bauer, C. Sköld, P. Norrby
- Computer ScienceNature Reviews Chemistry
- 16 March 2021
Following a progression from quantum mechanics to modern data-driven methods, this Review presents the methodological spectrum of modelling organic reactions, including methods that augment or replace quantum-based modelling with faster alternatives relying on machine learning.
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…
- C. Butts, Emane Filali, G. Lloyd‐Jones, P. Norrby, David Sale, Y. Schramm
- Chemistry, BiologyJournal of the American Chemical Society
- 12 May 2009
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…
A comparison of conformational energies calculated by several molecular mechanics methods
- K. Gundertofte, T. Liljefors, P. Norrby, I. Pettersson
- PhysicsJournal of Computational Chemistry
- 1 March 1996
Several commonly used molecular mechanics force fields have been tested for accuracy in conformational energy calculations and factors influencing accuracy are identified and discussed.
Automated molecular mechanics parameterization with simultaneous utilization of experimental and quantum mechanical data
A general set of procedures for automated parameterization of molecular mechanics force fields is presented and the best optimization strategy consists of initial subset optimizations with a modified simplex method, followed by Newton]Raphson optimization using Lagrange multipliers.