scholarly journals Fundamental Reaction Pathway for Peptide Metabolism by Proteasome: Insights from First-Principles Quantum Mechanical/Molecular Mechanical Free Energy Calculations

2013 ◽  
Vol 117 (43) ◽  
pp. 13418-13434 ◽  
Author(s):  
Donghui Wei ◽  
Lei Fang ◽  
Mingsheng Tang ◽  
Chang-Guo Zhan
Keyword(s):  
Free Energy ◽  
First Principles ◽  
Reaction Pathway ◽  
Free Energy Calculations ◽  
Quantum Mechanical ◽  
Energy Calculations ◽  
Peptide Metabolism

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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