scholarly journals Crossing the dividing surface of transition state theory. I. Underlying symmetries and motion coordination in multidimensional systems

2014 ◽  
Vol 140 (13) ◽  
pp. 134303 ◽  
Author(s):  
J. C. Lorquet
Keyword(s):  
Transition State ◽  
Transition State Theory ◽  
State Theory ◽  
Multidimensional Systems ◽  
Motion Coordination ◽  
Dividing Surface

scholarly journals Communication: Transition state theory for dissipative systems without a dividing surface

2012 ◽  
Vol 136 (9) ◽  
pp. 091102 ◽  
Author(s):  
F. Revuelta ◽  
Thomas Bartsch ◽  
R. M. Benito ◽  
F. Borondo
Keyword(s):  
Transition State ◽  
Transition State Theory ◽  
State Theory ◽  
Dissipative Systems ◽  
Dividing Surface

Transition-State Theory Rate Calculations with a Recrossing-Free Moving Dividing Surface†

2008 ◽  
Vol 112 (2) ◽  
pp. 206-212 ◽  
Author(s):  
Thomas Bartsch ◽  
T. Uzer ◽  
Jeremy M. Moix ◽  
Rigoberto Hernandez
Keyword(s):  
Transition State ◽  
Transition State Theory ◽  
State Theory ◽  
Dividing Surface

scholarly journals Quantifying the limits of transition state theory in enzymatic catalysis

2017 ◽  
Vol 114 (47) ◽  
pp. 12390-12395 ◽  
Author(s):  
Kirill Zinovjev ◽  
Iñaki Tuñón
Keyword(s):  
Transition State ◽  
Degrees Of Freedom ◽  
Transition State Theory ◽  
Enzymatic Catalysis ◽  
State Theory ◽  
Enzymatic Reactions ◽  
Reaction Coordinates ◽  
Dividing Surface ◽  
Human Dihydrofolate Reductase ◽  
Computational Strategy

While being one of the most popular reaction rate theories, the applicability of transition state theory to the study of enzymatic reactions has been often challenged. The complex dynamic nature of the protein environment raised the question about the validity of the nonrecrossing hypothesis, a cornerstone in this theory. We present a computational strategy to quantify the error associated to transition state theory from the number of recrossings observed at the equicommittor, which is the best possible dividing surface. Application of a direct multidimensional transition state optimization to the hydride transfer step in human dihydrofolate reductase shows that both the participation of the protein degrees of freedom in the reaction coordinate and the error associated to the nonrecrossing hypothesis are small. Thus, the use of transition state theory, even with simplified reaction coordinates, provides a good theoretical framework for the study of enzymatic catalysis.

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