Thermodynamic and conformational characterization of 5-methylcytosine-versus cytosine-substituted oligomers in DNA triple helices: ab initio quantum mechanical and free energy perturbation studies

1992 ◽  
Vol 114 (13) ◽  
pp. 5356-5362 ◽  
Author(s):  
Frederick H. Hausheer ◽  
U. Chandra Singh ◽  
Jeffrey D. Saxe ◽  
John P. Flory ◽  
Kris B. Tufto
Keyword(s):  
Free Energy ◽  
Ab Initio ◽  
Free Energy Perturbation ◽  
Quantum Mechanical ◽  
Triple Helices ◽  
Energy Perturbation

Free Energy Perturbation Calculations within Quantum Mechanical Methodologies

2002 ◽  
pp. 103-123
Author(s):  
Robert V. Stanton ◽  
Steven L. Dixon ◽  
Kenneth M. Merz
Keyword(s):  
Free Energy ◽  
Free Energy Perturbation ◽  
Quantum Mechanical ◽  
Energy Perturbation

Tautomerism of 1,2,3- and 1,2,4-triazole in the gas phase and in aqueous solution: a combined ab initio quantum mechanics and free energy perturbation study

1990 ◽  
Vol 94 (14) ◽  
pp. 5499-5501 ◽  
Author(s):  
James R. Cox ◽  
Stephen. Woodcock ◽  
Ian H. Hillier ◽  
Mark A. Vincent
Keyword(s):  
Aqueous Solution ◽  
Free Energy ◽  
Quantum Mechanics ◽  
Ab Initio ◽  
Gas Phase ◽  
Free Energy Perturbation ◽  
Energy Perturbation

Achieving fast convergence of ab initio free energy perturbation calculations with the adaptive force-matching method

2012 ◽  
Vol 131 (3) ◽  
Author(s):  
Eric R. Pinnick ◽  
Camilo E. Calderon ◽  
Andrew J. Rusnak ◽  
Feng Wang
Keyword(s):  
Free Energy ◽  
Ab Initio ◽  
Fast Convergence ◽  
Free Energy Perturbation ◽  
Matching Method ◽  
Force Matching ◽  
Energy Perturbation
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