scholarly journals Convergence of QM/MM free-energy perturbations based on molecular-mechanics or semiempirical simulations

2012 ◽  
Vol 14 (36) ◽  
pp. 12592 ◽  
Author(s):  
Jimmy Heimdal ◽  
Ulf Ryde
Keyword(s):  
Free Energy ◽  
Molecular Mechanics ◽  
Free Energy Perturbations

A molecular dynamics study on liquid 1-octanol. Part 3. Evaluating octanol/water partition coefficients of novel thrombin inhibitors via free-energy perturbations

2005 ◽  
Vol 102 (5) ◽  
pp. 542-553 ◽  
Author(s):  
César Augusto Fernandes De Oliveira ◽  
Cristiano Ruch Werneck Guimarães ◽  
Heloisa De Mello ◽  
Aurea Echevarria ◽  
Ricardo Bicca De Alencastro
Keyword(s):  
Molecular Dynamics ◽  
Free Energy ◽  
Partition Coefficients ◽  
Thrombin Inhibitors ◽  
Free Energy Perturbations

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
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