A theoretical examination of solvatochromism and solute-solvent structuring in simple alkyl carbonyl compounds. Simulations using statistical mechanical free energy perturbation methods

1990 ◽  
Vol 112 (21) ◽  
pp. 7515-7524 ◽  
Author(s):  
Stephen E. DeBolt ◽  
Peter A. Kollman
Keyword(s):  
Free Energy ◽  
Carbonyl Compounds ◽  
Perturbation Methods ◽  
Free Energy Perturbation ◽  
Theoretical Examination ◽  
Statistical Mechanical ◽  
Energy Perturbation

scholarly journals Catalytic Cycle of Multicopper Oxidases Studied by Combined Quantum- and Molecular-Mechanical Free-Energy Perturbation Methods

2015 ◽  
Vol 119 (26) ◽  
pp. 8268-8284 ◽  
Author(s):  
Jilai Li ◽  
Maryam Farrokhnia ◽  
Lubomír Rulíšek ◽  
Ulf Ryde
Keyword(s):  
Free Energy ◽  
Perturbation Methods ◽  
Catalytic Cycle ◽  
Free Energy Perturbation ◽  
Multicopper Oxidases ◽  
Energy Perturbation

Application of the quantum mechanics and free energy perturbation methods to study molecular processes

1987 ◽  
Vol 32 (S14) ◽  
pp. 65-74 ◽  
Author(s):  
Piotr Cieplak ◽  
U. Chandra Singh ◽  
Peter A. Kollman
Keyword(s):  
Free Energy ◽  
Quantum Mechanics ◽  
Perturbation Methods ◽  
Free Energy Perturbation ◽  
Molecular Processes ◽  
Energy Perturbation
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