Multiple high-level QM/MM reaction paths demonstrate transition-state stabilization in chorismate mutase: correlation of barrier height with transition-state stabilization

2005 ◽  
pp. 5068 ◽  
Author(s):  
Frederik Claeyssens ◽  
Kara E. Ranaghan ◽  
Frederick R. Manby ◽  
Jeremy N. Harvey ◽  
Adrian J. Mulholland
Keyword(s):  
Transition State ◽  
Barrier Height ◽  
Chorismate Mutase ◽  
Reaction Paths ◽  
Transition State Stabilization ◽  
High Level

Allowed and Forbidden Reaction Paths for the H2 + D2 Exchange Reaction

1975 ◽  
Vol 53 (4) ◽  
pp. 549-555 ◽  
Author(s):  
James S. Wright
Keyword(s):  
Transition Metal ◽  
Transition State ◽  
Exchange Reaction ◽  
Barrier Height ◽  
Dissociation Energy ◽  
Basis Set ◽  
Reaction Paths ◽  
Double Zeta ◽  
Double Zeta Basis

Symmetry arguments and abinitio s.c.f. calculations (double-zeta basis set) are used to show that the exchange reaction H2+ D2 → 2HD could proceed in a concerted fashion through a six-center transition state. The computed barrier height of 90 kcal/mol for this process lies below the experimental dissociation energy of H2 (but above the computed dissociation energy) and also below the energy required for exchange through a four-center transition state. Either the termolecular(2 + 2 + 2 ) or bimolecular(4 + 2 ) cycloadditions are thermally allowed. The presence of a transition metal would allow the reaction to proceed through a four-center geometry, leading to the formation of a possibly stable metal-H4 complex.

Insights into enzyme catalysis from QM/MM modelling: transition state stabilization in chorismate mutase

2003 ◽  
Vol 101 (17) ◽  
pp. 2695-2714 ◽  
Author(s):  
KARA E. RANAGHAN ◽  
LARS RIDDER ◽  
BORYS SZEFCZYK ◽  
W. ANDRZEJ SOKALSKI ◽  
JOHANNES C. HERMANN ◽  
...  
Keyword(s):  
Transition State ◽  
Enzyme Catalysis ◽  
Chorismate Mutase ◽  
Transition State Stabilization

Contributions of Conformational Compression and Preferential Transition State Stabilization to the Rate Enhancement by Chorismate Mutase

2003 ◽  
Vol 125 (23) ◽  
pp. 6892-6899 ◽  
Author(s):  
Cristiano Ruch Werneck Guimarães ◽  
Matthew P. Repasky ◽  
Jayaraman Chandrasekhar ◽  
Julian Tirado-Rives ◽  
William L. Jorgensen
Keyword(s):  
Transition State ◽  
Chorismate Mutase ◽  
Rate Enhancement ◽  
Transition State Stabilization

scholarly journals Electrostatic transition state stabilization rather than reactant destabilization provides the chemical basis for efficient chorismate mutase catalysis

2014 ◽  
Vol 111 (49) ◽  
pp. 17516-17521 ◽  
Author(s):  
Daniel Burschowsky ◽  
André van Eerde ◽  
Mats Ökvist ◽  
Alexander Kienhöfer ◽  
Peter Kast ◽  
...  
Keyword(s):  
Transition State ◽  
Chorismate Mutase ◽  
Chemical Basis ◽  
Transition State Stabilization

scholarly journals The effect of MM polarization on the QM/MM transition state stabilization: application to chorismate mutase

2008 ◽  
Vol 106 (12) ◽  
pp. 1511-1515 ◽  
Author(s):  
C. J. R. Illingworth ◽  
K. E. Parkes ◽  
C. R. Snell ◽  
S. Marti ◽  
V. Moliner ◽  
...  
Keyword(s):  
Transition State ◽  
Chorismate Mutase ◽  
Transition State Stabilization

Transition state stabilization and substrate strain in enzyme catalysis: ab initio QM/MM modelling of the chorismate mutase reaction

2004 ◽  
Vol 2 (7) ◽  
pp. 968 ◽  
Author(s):  
Kara E. Ranaghan ◽  
Lars Ridder ◽  
Borys Szefczyk ◽  
W. Andrzej Sokalski ◽  
Johannes C. Hermann ◽  
...  
Keyword(s):  
Transition State ◽  
Ab Initio ◽  
Enzyme Catalysis ◽  
Chorismate Mutase ◽  
Transition State Stabilization ◽  
Substrate Strain

Apparent NAC Effect in Chorismate Mutase Reflects Electrostatic Transition State Stabilization

2003 ◽  
Vol 125 (34) ◽  
pp. 10228-10237 ◽  
Author(s):  
Marek Štrajbl ◽  
Avital Shurki ◽  
Mitsunori Kato ◽  
Arieh Warshel
Keyword(s):  
Transition State ◽  
Chorismate Mutase ◽  
Transition State Stabilization
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