Elucidating the Nature of Enzyme Catalysis Utilizing a New Twist on an Old Methodology:  Quantum Mechanical−Free Energy Calculations on Chemical Reactions in Enzymes and in Aqueous Solution

2001 ◽  
Vol 34 (1) ◽  
pp. 72-79 ◽  
Author(s):  
Peter A. Kollman ◽  
Bernd Kuhn ◽  
Oreola Donini ◽  
Mikael Perakyla ◽  
Rob Stanton ◽  
...  
Keyword(s):  
Aqueous Solution ◽  
Free Energy ◽  
Chemical Reactions ◽  
Enzyme Catalysis ◽  
Free Energy Calculations ◽  
Quantum Mechanical ◽  
Energy Calculations

A hybrid quantum mechanical molecular mechanical method: Application to hydration free energy calculations

2002 ◽  
Vol 117 (6) ◽  
pp. 2762-2770 ◽  
Author(s):  
Tamer Shoeib ◽  
Giuseppe D. Ruggiero ◽  
K. W. Michael Siu ◽  
Alan C. Hopkinson ◽  
Ian H. Williams
Keyword(s):  
Free Energy ◽  
Free Energy Calculations ◽  
Quantum Mechanical ◽  
Hydration Free Energy ◽  
Mechanical Method ◽  
Energy Calculations
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