Differential Transition-State Stabilization in Enzyme Catalysis:  Quantum Chemical Analysis of Interactions in the Chorismate Mutase Reaction and Prediction of the Optimal Catalytic Field

2004 ◽  
Vol 126 (49) ◽  
pp. 16148-16159 ◽  
Author(s):  
Borys Szefczyk ◽  
Adrian J. Mulholland ◽  
Kara E. Ranaghan ◽  
W. Andrzej Sokalski
Keyword(s):  
Chemical Analysis ◽  
Transition State ◽  
Quantum Chemical ◽  
Enzyme Catalysis ◽  
Chorismate Mutase ◽  
Quantum Chemical Analysis ◽  
Transition State Stabilization

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

On the Circumambulatory Rearangement of Cyclopentadienylphosphanes — Retention versus Inversion at the Migration Phosphorus

1984 ◽  
Vol 39 (12) ◽  
pp. 1767-1771 ◽  
Author(s):  
Wolfgang W. Schoeller
Keyword(s):  
Chemical Analysis ◽  
Transition State ◽  
Atomic Number ◽  
Quantum Chemical ◽  
Central Atom ◽  
Quantum Chemical Analysis ◽  
Mndo Calculations

According to a quantum chemical analysis based on energy optimized MNDO calculations the 1.5-sigmatropic reaction of cyclopentadienylphosphanes can occur via a transition state either with retention or inversion of configuration at phosphorus, depending on the ligands within the PR2 fragment. Electropositive R favour inversion and electronegative R retention of configuration at phosphorus. In addition, given the same ligand R, retention (over inversion) comes to the fore with increasing atomic number of the central atom at the MR2 unit, i.e. in the order M = N < P < As < Sb.

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
Sign in / Sign up

Export Citation Format

Share Document