scholarly journals Variational calculation of quantum mechanical/molecular mechanical free energy with electronic polarization of solvent

2012 ◽  
Vol 136 (13) ◽  
pp. 134107 ◽  
Author(s):  
Hiroshi Nakano ◽  
Takeshi Yamamoto
Keyword(s):  
Free Energy ◽  
Variational Calculation ◽  
Quantum Mechanical ◽  
Electronic Polarization

Correction to “Phosphorylation Reaction in cAPK Protein Kinase-Free Energy Quantum Mechanical/Molecular Mechanics Simulations”

2010 ◽  
Vol 114 (19) ◽  
pp. 6763-6763 ◽  
Author(s):  
Marat Valiev* ◽  
Jie Yang ◽  
Joseph A. Adams ◽  
Susan S. Taylor ◽  
John H. Weare
Keyword(s):  
Free Energy ◽  
Protein Kinase ◽  
Molecular Mechanics ◽  
Quantum Mechanical ◽  
Phosphorylation Reaction ◽  
Energy Quantum

Quantum Mechanical/Molecular Mechanical Free Energy Simulations of the GlutathioneS-Transferase (M1-1) Reaction with Phenanthrene 9,10-Oxide

2002 ◽  
Vol 124 (33) ◽  
pp. 9926-9936 ◽  
Author(s):  
Lars Ridder ◽  
Ivonne M. C. M. Rietjens ◽  
Jacques Vervoort ◽  
Adrian J. Mulholland
Keyword(s):  
Free Energy ◽  
Quantum Mechanical ◽  
Energy Simulations
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