Calculated Hydration Free Energies of Small Organic Molecules Using a Nonlinear Dielectric Continuum Model

2002 ◽  
Vol 106 (32) ◽  
pp. 7889-7897 ◽  
Author(s):  
Lars Sandberg ◽  
Rickard Casemyr ◽  
Olle Edholm
Keyword(s):  
Continuum Model ◽  
Organic Molecules ◽  
Free Energies ◽  
Small Organic Molecules ◽  
Nonlinear Dielectric ◽  
Dielectric Continuum ◽  
Dielectric Continuum Model

How Well Does a Solvated Octa-acid Capsule Shield the Embedded Chromophore? A Computational Analysis Based on an Anisotropic Dielectric Continuum Model

2020 ◽  
Vol 124 (32) ◽  
pp. 6998-7004
Author(s):  
Huseyin Aksu ◽  
Suranjan K. Paul ◽  
John M. Herbert ◽  
Barry D. Dunietz
Keyword(s):  
Continuum Model ◽  
Computational Analysis ◽  
Anisotropic Dielectric ◽  
Octa Acid ◽  
Dielectric Continuum ◽  
Dielectric Continuum Model

Monte Carlo simulation of an inhomogeneous dielectric continuum model for B-DNA

2005 ◽  
Vol 7 (19) ◽  
pp. 3486 ◽  
Author(s):  
Scott Grandison ◽  
Robert Penfold ◽  
Jean-Marc Vanden-Broeck
Keyword(s):  
Monte Carlo Simulation ◽  
Monte Carlo ◽  
Continuum Model ◽  
Inhomogeneous Dielectric ◽  
Dielectric Continuum ◽  
Dielectric Continuum Model

A Fast Solver for a Nonlocal Dielectric Continuum Model

2012 ◽  
Vol 34 (2) ◽  
pp. B107-B126 ◽  
Author(s):  
Dexuan Xie ◽  
Yi Jiang ◽  
Peter Brune ◽  
L. Ridgway Scott
Keyword(s):  
Continuum Model ◽  
Fast Solver ◽  
Dielectric Continuum ◽  
Dielectric Continuum Model

A dielectric continuum model of solvation for complex solutes

2005 ◽  
Vol 169 (1-3) ◽  
pp. 69-74 ◽  
Author(s):  
Nicolas Levy ◽  
Daniel Borgis ◽  
Massimo Marchi
Keyword(s):  
Continuum Model ◽  
Dielectric Continuum ◽  
Dielectric Continuum Model

Prediction of Solvation Free Energies of Small Organic Molecules:  Additive-Constitutive Models Based on Molecular Fingerprints and Atomic Constants

1999 ◽  
Vol 39 (2) ◽  
pp. 405-412 ◽  
Author(s):  
Vellarkad N. Viswanadhan ◽  
Arup K. Ghose ◽  
U. Chandra Singh ◽  
John J. Wendoloski
Keyword(s):  
Organic Molecules ◽  
Constitutive Models ◽  
Free Energies ◽  
Molecular Fingerprints ◽  
Small Organic Molecules ◽  
Solvation Free Energies
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