Calculations of Solvation Free Energy through Energy Reweighting from Molecular Mechanics to Quantum Mechanics

2016 ◽  
Vol 12 (2) ◽  
pp. 499-511 ◽  
Author(s):  
Xiangyu Jia ◽  
Meiting Wang ◽  
Yihan Shao ◽  
Gerhard König ◽  
Bernard R. Brooks ◽  
...  
Keyword(s):  
Free Energy ◽  
Quantum Mechanics ◽  
Molecular Mechanics ◽  
Solvation Free Energy

Quantum Mechanics/Molecular Mechanics Free Energy Maps and Nonadiabatic Simulations for a Photochemical Reaction in DNA: Cyclobutane Thymine Dimer

2016 ◽  
Vol 7 (21) ◽  
pp. 4391-4397 ◽  
Author(s):  
Jesús I. Mendieta-Moreno ◽  
Daniel G. Trabada ◽  
Jesús Mendieta ◽  
James P. Lewis ◽  
Paulino Gómez-Puertas ◽  
...  
Keyword(s):  
Free Energy ◽  
Quantum Mechanics ◽  
Molecular Mechanics ◽  
Photochemical Reaction ◽  
Thymine Dimer ◽  
Energy Maps ◽  
Cyclobutane Thymine Dimer

Quantum mechanics/molecular mechanics dual Hamiltonian free energy perturbation

2013 ◽  
Vol 139 (6) ◽  
pp. 064105 ◽  
Author(s):  
Iakov Polyak ◽  
Tobias Benighaus ◽  
Eliot Boulanger ◽  
Walter Thiel
Keyword(s):  
Free Energy ◽  
Quantum Mechanics ◽  
Molecular Mechanics ◽  
Free Energy Perturbation ◽  
Energy Perturbation

Protein Structure Prediction with a Combined Solvation Free Energy-Molecular Mechanics Force Field

1993 ◽  
Vol 10 (2-6) ◽  
pp. 121-149 ◽  
Author(s):  
Celia A. Schiffer ◽  
James W. Caldwell ◽  
Peter A. Kollman ◽  
Robert M. Stroud
Keyword(s):  
Free Energy ◽  
Protein Structure ◽  
Force Field ◽  
Molecular Mechanics ◽  
Protein Structure Prediction ◽  
Structure Prediction ◽  
Solvation Free Energy
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