The Hydration Free Energy of Aqueous Na+and Cl-at High Temperatures Predicted by ab Initio/Classical Free Energy Perturbation:  973 K with 0.535 g/cm3and 573 K with 0.725 g/cm3

Hydration Free Energy ◽

Density and Temperature Dependences of Hydration Free Energy of Na+and Cl-at Supercritical Conditions Predicted by ab Initio/Classical Free Energy Perturbation

The Journal of Physical Chemistry B ◽

10.1021/jp034226a ◽

2003 ◽

Vol 107 (35) ◽

pp. 9505-9513 ◽

Cited By ~ 9

Author(s):

Wenbin Liu ◽

Robert H. Wood ◽

Douglas J. Doren

Keyword(s):

Free Energy ◽

Ab Initio ◽

Hydration Free Energy ◽

Supercritical Conditions ◽

Temperature Dependences ◽

Exploring the ab initio/classical free energy perturbation method: The hydration free energy of water

The Journal of Chemical Physics ◽

10.1063/1.1305862 ◽

2000 ◽

Vol 113 (7) ◽

pp. 2583-2593 ◽

Cited By ~ 21

Author(s):

Shinichi Sakane ◽

Eric M. Yezdimer ◽

Wenbin Liu ◽

Jose A. Barriocanal ◽

Douglas J. Doren ◽

...

Keyword(s):

Free Energy ◽

Perturbation Method ◽

Ab Initio ◽

Hydration Free Energy ◽

Ab initio quantum mechanics-based free energy perturbation method for calculating relative solvation free energies

Journal of Computational Chemistry ◽

10.1002/jcc.20510 ◽

2006 ◽

Vol 28 (2) ◽

pp. 491-494 ◽

Cited By ~ 24

Author(s):

M. Rami Reddy ◽

U. C. Singh ◽

Mark D. Erion

Keyword(s):

Free Energy ◽

Quantum Mechanics ◽

Perturbation Method ◽

Ab Initio ◽

Free Energies ◽

Energy Perturbation ◽

Solvation Free Energies

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

Highlights in Theoretical Chemistry - From Quantum Mechanics to Force Fields ◽

10.1007/978-3-642-34450-3_13 ◽

2012 ◽

pp. 149-159

Author(s):

Eric R. Pinnick ◽

Camilo E. Calderon ◽

Andrew J. Rusnak ◽

Feng Wang

Keyword(s):

Free Energy ◽

Ab Initio ◽

Fast Convergence ◽

Matching Method ◽

Force Matching ◽

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

The Journal of Physical Chemistry ◽

10.1021/j100377a016 ◽

1990 ◽

Vol 94 (14) ◽

pp. 5499-5501 ◽

Cited By ~ 36

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 ◽

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

Journal of the American Chemical Society ◽

10.1021/ja00039a055 ◽

1992 ◽

Vol 114 (13) ◽

pp. 5356-5362 ◽

Cited By ~ 7

Author(s):

Frederick H. Hausheer ◽

U. Chandra Singh ◽

Jeffrey D. Saxe ◽

John P. Flory ◽

Kris B. Tufto

Keyword(s):

Free Energy ◽

Ab Initio ◽

Quantum Mechanical ◽

Triple Helices ◽

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

Theoretical Chemistry Accounts ◽

10.1007/s00214-012-1146-6 ◽

2012 ◽

Vol 131 (3) ◽

Cited By ~ 19

Author(s):

Eric R. Pinnick ◽

Camilo E. Calderon ◽

Andrew J. Rusnak ◽

Feng Wang

Keyword(s):

Free Energy ◽

Ab Initio ◽

Fast Convergence ◽

Matching Method ◽

Force Matching ◽

Relative solvation free energies calculated using an ab initio QM/MM-based free energy perturbation method: dependence of results on simulation length

Journal of Computer-Aided Molecular Design ◽

10.1007/s10822-009-9300-5 ◽

2009 ◽

Vol 23 (12) ◽

pp. 837-843 ◽

Cited By ~ 2

Author(s):

M. Rami Reddy ◽

Mark D. Erion

Keyword(s):

Free Energy ◽

Perturbation Method ◽

Ab Initio ◽

Free Energies ◽

Energy Perturbation ◽

Solvation Free Energies

Ab Initio Free Energy Perturbation Calculations of Solvation Free Energy Using the Frozen Density Functional Approach

The Journal of Physical Chemistry ◽

10.1021/j100071a003 ◽

1994 ◽

Vol 98 (20) ◽

pp. 5183-5187 ◽

Cited By ~ 117

Author(s):

T. Wesolowski ◽

A. Warshel

Keyword(s):

Free Energy ◽

Ab Initio ◽

Density Functional ◽

Solvation Free Energy ◽

Functional Approach ◽

Free Energy Perturbation Calculations on Glucosidase-Inhibitor Complexes

Medicinal Chemistry ◽

10.2174/1573406054864151 ◽

2005 ◽

Vol 1 (5) ◽

pp. 455-460 ◽

Cited By ~ 4

Author(s):

F. Ruiz ◽

J. Grigera

Keyword(s):

Free Energy ◽

Glucosidase Inhibitor ◽