A Continuum Solvent Model of the Multipolar Dispersion Solvation Energy

2013 ◽  
Vol 117 (32) ◽  
pp. 9412-9420 ◽  
Author(s):  
Timothy T. Duignan ◽  
Drew F. Parsons ◽  
Barry W. Ninham
Keyword(s):  
Solvation Energy ◽  
Continuum Solvent Model ◽  
Solvent Model

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

1999 ◽  
Vol 20 (9) ◽  
pp. 956-970 ◽  
Author(s):  
Michael J. Potter ◽  
Paul D. Kirchhoff ◽  
Heather A. Carlson ◽  
J. Andrew McCammon
Keyword(s):  
Molecular Dynamics ◽  
Continuum Solvent Model ◽  
Solvent Model

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

2019 ◽  
Vol 33 (12) ◽  
pp. 1045-1055 ◽  
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

A continuum solvent model of ion–ion interactions in water

2014 ◽  
Vol 16 (40) ◽  
pp. 22014-22027 ◽  
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.

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

2000 ◽  
Vol 78 (2) ◽  
pp. 571-583 ◽  
Author(s):  
Amit Kessel ◽  
David S. Cafiso ◽  
Nir Ben-Tal
Keyword(s):  
Membrane Interactions ◽  
Model Calculations ◽  
Continuum Solvent Model ◽  
Solvent Model

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

2011 ◽  
Vol 134 (19) ◽  
pp. 194115 ◽  
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

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

2016 ◽  
Vol 38 (2) ◽  
pp. 65-80 ◽  
Author(s):  
Ity Sharma ◽  
George A. Kaminski
Keyword(s):  
Force Field ◽  
Protein Residues ◽  
Continuum Solvent Model ◽  
Solvent Model
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