Calculating solvation energies by means of a fluctuating charge model combined with continuum solvent model

Dong-Xia Zhao; Ling Yu; Li-Dong Gong; Cui Liu; Zhong-Zhi Yang

doi:10.1063/1.3590718

Calculating solvation energies by means of a fluctuating charge model combined with continuum solvent model

The Journal of Chemical Physics ◽

10.1063/1.3590718 ◽

2011 ◽

Vol 134 (19) ◽

pp. 194115 ◽

Cited By ~ 8

Author(s):

Dong-Xia Zhao ◽

Ling Yu ◽

Li-Dong Gong ◽

Cui Liu ◽

Zhong-Zhi Yang

Keyword(s):

Continuum Solvent Model ◽

Charge Model ◽

Solvent Model ◽

Solvation Energies

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Molecular dynamics of cryptophane and its complexes with tetramethylammonium and neopentane using a continuum solvent model

Journal of Computational Chemistry ◽

10.1002/(sici)1096-987x(19990715)20:9<956::aid-jcc7>3.0.co;2-r ◽

1999 ◽

Vol 20 (9) ◽

pp. 956-970 ◽

Cited By ~ 4

Author(s):

Michael J. Potter ◽

Paul D. Kirchhoff ◽

Heather A. Carlson ◽

J. Andrew McCammon

Keyword(s):

Molecular Dynamics ◽

Continuum Solvent Model ◽

Solvent Model

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Improving ligand 3D shape similarity-based pose prediction with a continuum solvent model

Journal of Computer-Aided Molecular Design ◽

10.1007/s10822-019-00220-0 ◽

2019 ◽

Vol 33 (12) ◽

pp. 1045-1055 ◽

Cited By ~ 1

Author(s):

Ashutosh Kumar ◽

Kam Y. J. Zhang

Keyword(s):

Shape Similarity ◽

Pose Prediction ◽

3D Shape ◽

Continuum Solvent Model ◽

Solvent Model ◽

Ligand 3D Shape Similarity

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Conformational analysis of glutamic acid: a density functional approach using implicit continuum solvent model

Journal of Molecular Modeling ◽

10.1007/s00894-014-2396-0 ◽

2014 ◽

Vol 20 (9) ◽

Cited By ~ 2

Author(s):

Başak Turan ◽

Cenk Selçuki

Keyword(s):

Conformational Analysis ◽

Glutamic Acid ◽

Density Functional ◽

Functional Approach ◽

Continuum Solvent Model ◽

Solvent Model

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A continuum solvent model of ion–ion interactions in water

Physical Chemistry Chemical Physics ◽

10.1039/c4cp02822h ◽

2014 ◽

Vol 16 (40) ◽

pp. 22014-22027 ◽

Cited By ~ 22

Author(s):

Timothy T. Duignan ◽

Drew F. Parsons ◽

Barry W. Ninham

Keyword(s):

Ion Interactions ◽

Continuum Solvent Model ◽

Solvent Model

We present a continuum solvent model of ion–ion interactions in water that reproduces activities with only two fitted parameters.

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Conformational analysis of single-base bulges in A-form DNA and RNA using a hierarchical approach and energetic evaluation with a continuum solvent model

Journal of Molecular Biology ◽

10.1006/jmbi.1999.2760 ◽

1999 ◽

Vol 289 (2) ◽

pp. 261-275 ◽

Cited By ~ 28

Author(s):

Martin Zacharias ◽

Heinz Sklenar

Keyword(s):

Conformational Analysis ◽

Hierarchical Approach ◽

Single Base ◽

Dna And Rna ◽

Continuum Solvent Model ◽

Solvent Model

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Continuum Solvent Model Calculations of Alamethicin-Membrane Interactions: Thermodynamic Aspects

Biophysical Journal ◽

10.1016/s0006-3495(00)76617-3 ◽

2000 ◽

Vol 78 (2) ◽

pp. 571-583 ◽

Cited By ~ 57

Author(s):

Amit Kessel ◽

David S. Cafiso ◽

Nir Ben-Tal

Keyword(s):

Membrane Interactions ◽

Model Calculations ◽

Continuum Solvent Model ◽

Solvent Model

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Using polarizable POSSIM force field and fuzzy-border continuum solvent model to calculate pKashifts of protein residues

Journal of Computational Chemistry ◽

10.1002/jcc.24519 ◽

2016 ◽

Vol 38 (2) ◽

pp. 65-80 ◽

Cited By ~ 2

Author(s):

Ity Sharma ◽

George A. Kaminski

Keyword(s):

Force Field ◽

Protein Residues ◽

Continuum Solvent Model ◽

Solvent Model

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A Continuum Solvent Model of the Multipolar Dispersion Solvation Energy

The Journal of Physical Chemistry B ◽

10.1021/jp403595x ◽

2013 ◽

Vol 117 (32) ◽

pp. 9412-9420 ◽

Cited By ~ 53

Author(s):

Timothy T. Duignan ◽

Drew F. Parsons ◽

Barry W. Ninham

Keyword(s):

Solvation Energy ◽

Continuum Solvent Model ◽

Solvent Model

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Conformational and Spectroscopic Analysis of the Tyrosyl Radical Dipeptide Analogue in the Gas Phase and in Aqueous Solution by a Density Functional/Continuum Solvent Model

Journal of the American Chemical Society ◽

10.1021/ja020465k ◽

2002 ◽

Vol 124 (38) ◽

pp. 11531-11540 ◽

Cited By ~ 23

Author(s):

Emma Langella ◽

Roberto Improta ◽

Vincenzo Barone

Keyword(s):

Aqueous Solution ◽

Gas Phase ◽

Density Functional ◽

Spectroscopic Analysis ◽

Tyrosyl Radical ◽

Continuum Solvent Model ◽

Solvent Model

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Free energy calculations on dimer stability of the HIV protease using molecular dynamics and a continuum solvent model 1 1Edited by B. Honig

Journal of Molecular Biology ◽

10.1006/jmbi.2000.4057 ◽

2000 ◽

Vol 303 (4) ◽

pp. 567-582 ◽

Cited By ~ 197

Author(s):

Wei Wang ◽

Peter A Kollman

Keyword(s):

Molecular Dynamics ◽

Free Energy ◽

Free Energy Calculations ◽

Hiv Protease ◽

Energy Calculations ◽

Continuum Solvent Model ◽

Solvent Model

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