Free energies of hydration for organic molecules from Monte Carlo simulations

William L. Jorgensen; Julian Tirado-Rives

doi:10.1007/bf02174470

Free energies of hydration for organic molecules from Monte Carlo simulations

Perspectives in Drug Discovery and Design ◽

10.1007/bf02174470 ◽

1995 ◽

Vol 3 (1) ◽

pp. 123-138 ◽

Cited By ~ 29

Author(s):

William L. Jorgensen ◽

Julian Tirado-Rives

Keyword(s):

Monte Carlo ◽

Monte Carlo Simulations ◽

Organic Molecules ◽

Free Energies

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ChemInform Abstract: Free Energies of Hydration for Organic Molecules from Monte Carlo Simulations

ChemInform ◽

10.1002/chin.199625335 ◽

2010 ◽

Vol 27 (25) ◽

pp. no-no

Author(s):

W. L. JORGENSEN ◽

J. TIRADO-RIVES

Keyword(s):

Monte Carlo ◽

Monte Carlo Simulations ◽

Organic Molecules ◽

Free Energies

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A comparison of the Becker–Döring and Lothe–Pound theories with exact cluster free energies from Monte Carlo simulations

The Journal of Chemical Physics ◽

10.1063/1.435419 ◽

1999 ◽

Vol 67 (9) ◽

pp. 3851 ◽

Cited By ~ 20

Author(s):

J. Miyazaki

Keyword(s):

Monte Carlo ◽

Monte Carlo Simulations ◽

Free Energies

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Monte Carlo simulations for the free energies of C60 and C70 fullerene crystals by acceptance ratio method and expanded ensemble method

The Journal of Chemical Physics ◽

10.1063/1.4866451 ◽

2014 ◽

Vol 140 (8) ◽

pp. 084110 ◽

Cited By ~ 2

Author(s):

Minkyu Kim ◽

Jaeeon Chang ◽

Stanley I. Sandler

Keyword(s):

Monte Carlo ◽

Monte Carlo Simulations ◽

Ensemble Method ◽

Ratio Method ◽

Free Energies ◽

Acceptance Ratio ◽

Expanded Ensemble

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Growth-induced polarity formation in solid solutions of organic molecules: Markov mean-field model and Monte Carlo simulations

The Journal of Chemical Physics ◽

10.1063/1.1839553 ◽

2005 ◽

Vol 122 (8) ◽

pp. 084715 ◽

Cited By ~ 6

Author(s):

Thomas Wüst ◽

Jürg Hulliger

Keyword(s):

Monte Carlo ◽

Monte Carlo Simulations ◽

Solid Solutions ◽

Organic Molecules ◽

Field Model ◽

Mean Field ◽

Mean Field Model

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Calculating Gibbs free energies of transfer from Gibbs ensemble Monte Carlo simulations

Theoretical Chemistry Accounts ◽

10.1007/s002140050345 ◽

1998 ◽

Vol 99 (5) ◽

pp. 347-350 ◽

Cited By ~ 44

Author(s):

Marcus G. Martin ◽

J. Ilja Siepmann

Keyword(s):

Monte Carlo ◽

Monte Carlo Simulations ◽

Gibbs Ensemble ◽

Free Energies ◽

Ensemble Monte Carlo ◽

Free Energies Of Transfer ◽

Gibbs Ensemble Monte Carlo

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Maier-Saupe model of polymer nematics: Comparing free energies calculated with Self Consistent Field theory and Monte Carlo simulations

The Journal of Chemical Physics ◽

10.1063/1.4966919 ◽

2016 ◽

Vol 145 (18) ◽

pp. 184901 ◽

Cited By ~ 14

Author(s):

Cristina Greco ◽

Ying Jiang ◽

Jeff Z. Y. Chen ◽

Kurt Kremer ◽

Kostas Ch. Daoulas

Keyword(s):

Field Theory ◽

Monte Carlo ◽

Monte Carlo Simulations ◽

Free Energies ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field ◽

Self Consistent Field Theory

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Coarse grained free energies with gradient corrections from Monte Carlo simulations in Fourier space

Physical Review B ◽

10.1103/physrevb.76.012402 ◽

2007 ◽

Vol 76 (1) ◽

Cited By ~ 19

Author(s):

A. Tröster

Keyword(s):

Monte Carlo ◽

Monte Carlo Simulations ◽

Coarse Grained ◽

Fourier Space ◽

Free Energies ◽

Gradient Corrections

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Conformational Free Energies from Simulation: Stochastic Dynamics/Monte Carlo Simulations of a Homologous Series of Gellman's Diamides

Journal of the American Chemical Society ◽

10.1021/ja00104a039 ◽

1994 ◽

Vol 116 (25) ◽

pp. 11550-11553 ◽

Cited By ~ 19

Author(s):

D. Quentin McDonald ◽

W. Clark Still

Keyword(s):

Monte Carlo ◽

Monte Carlo Simulations ◽

Homologous Series ◽

Stochastic Dynamics ◽

Free Energies

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Monte Carlo simulations of supercoiling free energies for unknotted and trefoil knotted DNAs

Biophysical Journal ◽

10.1016/s0006-3495(95)80223-7 ◽

1995 ◽

Vol 68 (2) ◽

pp. 619-633 ◽

Cited By ~ 44

Author(s):

J.A. Gebe ◽

S.A. Allison ◽

J.B. Clendenning ◽

J.M. Schurr

Keyword(s):

Monte Carlo ◽

Monte Carlo Simulations ◽

Free Energies

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Monte Carlo simulations yield absolute free energies of binding for guanine—cytosine and adenine—uracil base pairs in chloroform

Tetrahedron ◽

10.1016/s0040-4020(01)81783-x ◽

1991 ◽

Vol 47 (14-15) ◽

pp. 2491-2501 ◽

Cited By ~ 20

Author(s):

Julianto Pranata ◽

William L. Jorgensen

Keyword(s):

Monte Carlo ◽

Monte Carlo Simulations ◽

Free Energies ◽

Base Pairs ◽

Uracil Base

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