Determination of Protein Surface Hydration Shell Free Energy of Water Motion: Theoretical Study and Molecular Dynamics Simulation

2010 ◽  
Vol 114 (49) ◽  
pp. 16558-16566 ◽  
Author(s):  
Sheh-Yi Sheu ◽  
Dah-Yen Yang
Keyword(s):  
Molecular Dynamics ◽  
Free Energy ◽  
Molecular Dynamics Simulation ◽  
Theoretical Study ◽  
Hydration Shell ◽  
Dynamics Simulation ◽  
Protein Surface ◽  
Water Motion ◽  
Surface Hydration

Ligand Diffusion on Protein Surface Observed in Molecular Dynamics Simulation

2012 ◽  
Vol 3 (23) ◽  
pp. 3476-3479 ◽  
Author(s):  
Dmitry Nerukh ◽  
Noriaki Okimoto ◽  
Atsushi Suenaga ◽  
Makoto Taiji
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Dynamics Simulation ◽  
Protein Surface ◽  
Ligand Diffusion

scholarly journals Free Energy Profile of APOBEC3G Protein Calculated by a Molecular Dynamics Simulation

Biology ◽  
2012 ◽  
Vol 1 (2) ◽  
pp. 245-259
Author(s):  
Yoshifumi Fukunishi ◽  
Saki Hongo ◽  
Masami Lintuluoto ◽  
Hiroshi Matsuo
Keyword(s):  
Molecular Dynamics ◽  
Free Energy ◽  
Molecular Dynamics Simulation ◽  
Dynamics Simulation ◽  
Energy Profile ◽  
Free Energy Profile
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