On the Importance of Lennard–Jones Parameter Calibration in QM/MM Framework: Reaction Path Tracing via Free Energy Gradient Method for Ammonia Ionization Process in Aqueous Solution

2010 ◽  
Vol 83 (5) ◽  
pp. 486-494 ◽  
Author(s):  
Yoshiyuki Koyano ◽  
Norio Takenaka ◽  
Yukinori Nakagawa ◽  
Masataka Nagaoka
Keyword(s):  
Aqueous Solution ◽  
Free Energy ◽  
Gradient Method ◽  
Reaction Path ◽  
Ionization Process ◽  
Parameter Calibration ◽  
Lennard Jones ◽  
Path Tracing ◽  
Energy Gradient

Structure optimization via free energy gradient method: Application to glycine zwitterion in aqueous solution

2000 ◽  
Vol 113 (9) ◽  
pp. 3519-3524 ◽  
Author(s):  
Naoto Okuyama-Yoshida ◽  
Ken Kataoka ◽  
Masataka Nagaoka ◽  
Tokio Yamabe
Keyword(s):  
Aqueous Solution ◽  
Free Energy ◽  
Gradient Method ◽  
Structure Optimization ◽  
Energy Gradient ◽  
Glycine Zwitterion

Geometry optimization of molecules in solution: Joint use of the mean field approximation and the free-energy gradient method

2003 ◽  
Vol 118 (1) ◽  
pp. 255-263 ◽  
Author(s):  
I. Fdez. Galván ◽  
M. L. Sánchez ◽  
M. E. Martín ◽  
F. J. Olivares del Valle ◽  
M. A. Aguilar
Keyword(s):  
Free Energy ◽  
Gradient Method ◽  
Mean Field ◽  
Geometry Optimization ◽  
Field Approximation ◽  
Mean Field Approximation ◽  
Energy Gradient ◽  
The Mean
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