Computing Kinetic Isotope Effects for Chorismate Mutase with High Accuracy. A New DFT/MM Strategy

2005 ◽  
Vol 109 (9) ◽  
pp. 3707-3710 ◽  
Author(s):  
Sergio Martí ◽  
Vicent Moliner ◽  
Iñaki Tuñón ◽  
Ian H. Williams
Keyword(s):  
Isotope Effects ◽  
Kinetic Isotope Effects ◽  
High Accuracy ◽  
Chorismate Mutase ◽  
Kinetic Isotope

QM/MM calculations of kinetic isotope effects in the chorismate mutase active site

2003 ◽  
Vol 1 (3) ◽  
pp. 483-487 ◽  
Author(s):  
Sergio Martí ◽  
Vicent Moliner ◽  
Iñaki Tuñón ◽  
Ian H. Williams
Keyword(s):  
Active Site ◽  
Isotope Effects ◽  
Kinetic Isotope Effects ◽  
Chorismate Mutase ◽  
Kinetic Isotope

Kinetic isotope effects in the active site ofB. subtilis chorismate mutase

2003 ◽  
Vol 94 (5) ◽  
pp. 287-292 ◽  
Author(s):  
Sharon E. Worthington ◽  
Adrian E. Roitberg ◽  
Morris Krauss
Keyword(s):  
Active Site ◽  
Isotope Effects ◽  
Kinetic Isotope Effects ◽  
Chorismate Mutase ◽  
Kinetic Isotope

Theoretical Simulations of Heavy-Atom Kinetic Isotope Effects in Aliphatic Claisen Rearrangement

2020 ◽  
Vol 124 (51) ◽  
pp. 10678-10686
Author(s):  
Yuqing Xu ◽  
Kin-Yiu Wong ◽  
Meishan Wang ◽  
Desheng Liu ◽  
Wenkai Zhao ◽  
...  
Keyword(s):  
Claisen Rearrangement ◽  
Isotope Effects ◽  
Heavy Atom ◽  
Kinetic Isotope Effects ◽  
Kinetic Isotope ◽  
Theoretical Simulations

Direct dynamics calculations of reaction rate and kinetic isotope effects in enzyme catalysed reactions

2002 ◽  
Vol 122 ◽  
pp. 223-242 ◽  
Author(s):  
Gary Tresadern ◽  
Sara Nunez ◽  
Paul F. Faulder ◽  
Hong Wang ◽  
Ian H. Hillier ◽  
...  
Keyword(s):  
Reaction Rate ◽  
Isotope Effects ◽  
Kinetic Isotope Effects ◽  
Direct Dynamics ◽  
Kinetic Isotope

Interpretation of Transient-State Kinetic Isotope Effects†

Biochemistry ◽  
1996 ◽  
Vol 35 (1) ◽  
pp. 83-88 ◽  
Author(s):  
Harvey F. Fisher ◽  
Swapan K. Saha
Keyword(s):  
Isotope Effects ◽  
Transient State ◽  
Kinetic Isotope Effects ◽  
Kinetic Isotope ◽  
State Kinetic
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