Computer simulations of enzymatic reactions: examination of linear free-energy relationships and quantum-mechanical corrections in the initial proton-transfer step of carbonic anhydrase

1992 ◽  
Vol 93 ◽  
pp. 225-238 ◽  
Author(s):  
A. Warshel ◽  
J. K. Hwang ◽  
J. Åqvist
Keyword(s):  
Free Energy ◽  
Carbonic Anhydrase ◽  
Proton Transfer ◽  
Computer Simulations ◽  
Quantum Mechanical ◽  
Enzymatic Reactions ◽  
Linear Free Energy Relationships ◽  
Linear Free Energy ◽  
Transfer Step ◽  
Energy Relationships

scholarly journals Linear Free Energy Relationships Implicate Three Modes of Binding for Fluoroaromatic Inhibitors to a Mutant of Carbonic Anhydrase II

2000 ◽  
Vol 2 (16) ◽  
pp. 2557-2558 ◽  
Author(s):  
Jeffrey B. Doyon ◽  
Elizabeth A. M. Hansen ◽  
Chu-Young Kim ◽  
Jeanne S. Chang ◽  
David W. Christianson ◽  
...  
Keyword(s):  
Free Energy ◽  
Carbonic Anhydrase ◽  
Carbonic Anhydrase Ii ◽  
Linear Free Energy Relationships ◽  
Linear Free Energy ◽  
Energy Relationships

Linear Free Energy Relationships Implicate Three Modes of Binding for Fluoroaromatic Inhibitors to a Mutant of Carbonic Anhydrase II

2000 ◽  
Vol 2 (9) ◽  
pp. 1189-1192 ◽  
Author(s):  
Jeffrey B. Doyon ◽  
Elizabeth A. M. Hansen ◽  
Chu-Young Kim ◽  
Jeanne S. Chang ◽  
David W. Christianson ◽  
...  
Keyword(s):  
Free Energy ◽  
Carbonic Anhydrase ◽  
Carbonic Anhydrase Ii ◽  
Linear Free Energy Relationships ◽  
Linear Free Energy ◽  
Energy Relationships

Linear free energy relationships in CN bond dissociations in molecular ions of 4-substitutedN-(2-furylmethyl)anilines in the gas phase

2007 ◽  
Vol 42 (11) ◽  
pp. 1496-1503 ◽  
Author(s):  
Eduardo A. Solano Espinoza ◽  
Elena Stashenko ◽  
Jairo Martínez ◽  
Uriel Mora ◽  
Vladimir Kouznetsov
Keyword(s):  
Free Energy ◽  
Gas Phase ◽  
Molecular Ions ◽  
Linear Free Energy Relationships ◽  
Linear Free Energy ◽  
Energy Relationships
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